CID 16131688

N2-(4-(trifluoromethyl)benzoyl)-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula
C97H139F3N32O21S2
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCC(=O)O)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)C(F)(F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O
InChI
InChI=1S/C97H139F3N32O21S2/c98-97(99,100)58-30-28-56(29-31-58)77(138)120-63(16-6-40-114-92(105)106)78(139)122-66(18-8-42-116-94(109)110)82(143)127-71(49-54-22-27-55-12-1-2-13-57(55)46-54)86(147)131-73-51-155-154-50-72(87(148)119-61(76(102)137)15-5-39-113-91(103)104)130-83(144)67(20-10-44-118-96(112)153)123-80(141)64(17-7-41-115-93(107)108)125-85(146)70(48-53-25-34-60(134)35-26-53)129-89(150)74-21-11-45-132(74)90(151)68(36-37-75(135)136)126-81(142)62(14-3-4-38-101)121-79(140)65(19-9-43-117-95(111)152)124-84(145)69(128-88(73)149)47-52-23-32-59(133)33-24-52/h1-2,12-13,22-35,46,61-74,133-134H,3-11,14-21,36-45,47-51,101H2,(H2,102,137)(H,119,148)(H,120,138)(H,121,140)(H,122,139)(H,123,141)(H,124,145)(H,125,146)(H,126,142)(H,127,143)(H,128,149)(H,129,150)(H,130,144)(H,131,147)(H,135,136)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H3,111,117,152)(H3,112,118,153)/t61-,62-,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-/m0/s1
InChIKey
MBEQZCHYSCNMIJ-OHRJVICWSA-N
Compound name
3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[4-(trifluoromethyl)benzoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2209.0186 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2210.0259 243.3
[M+Na]+ 2232.0078 235.8
[M-H]- 2208.0113 244.3
[M+NH4]+ 2227.0524 238.1
[M+K]+ 2247.9818 235.0
[M+H-H2O]+ 2192.0159 216.0
[M+HCOO]- 2254.0168 237.3
[M+CH3COO]- 2268.0325 238.7
[M+Na-2H]- 2229.9933 284.5
[M]+ 2209.0181 214.6
[M]- 2209.0191 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.