CID 16131690

N2-(2,4,6-trifluorobenzoyl)-arg-arg-nal-cys-tyr-cit-lys-dlys-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula
C96H137F3N32O21S2
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=C(C=C(C=C6F)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/C96H137F3N32O21S2/c97-55-46-58(98)75(59(99)47-55)89(149)124-66(18-8-38-115-94(108)109)79(139)120-64(17-7-37-114-93(106)107)81(141)126-70(45-52-22-27-53-12-1-2-13-54(53)42-52)85(145)130-72-49-154-153-48-71(86(146)118-60(76(101)136)15-5-35-112-91(102)103)129-82(142)65(20-10-40-117-96(111)152)121-78(138)62(16-6-36-113-92(104)105)123-84(144)69(44-51-25-30-57(133)31-26-51)128-88(148)73-21-11-41-131(73)90(150)67(32-33-74(134)135)125-80(140)61(14-3-4-34-100)119-77(137)63(19-9-39-116-95(110)151)122-83(143)68(127-87(72)147)43-50-23-28-56(132)29-24-50/h1-2,12-13,22-31,42,46-47,60-73,132-133H,3-11,14-21,32-41,43-45,48-49,100H2,(H2,101,136)(H,118,146)(H,119,137)(H,120,139)(H,121,138)(H,122,143)(H,123,144)(H,124,149)(H,125,140)(H,126,141)(H,127,147)(H,128,148)(H,129,142)(H,130,145)(H,134,135)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,151)(H3,111,117,152)/t60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-/m0/s1
InChIKey
FALVEQSJUIZHJG-ZGKDDWGZSA-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-[(2,4,6-trifluorobenzoyl)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

2195.003 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2196.0103 252.3
[M+Na]+ 2217.9922 244.7
[M-H]- 2193.9957 253.3
[M+NH4]+ 2213.0368 247.1
[M+K]+ 2233.9662 243.9
[M+H-H2O]+ 2178.0003 225.2
[M+HCOO]- 2240.0012 246.1
[M+CH3COO]- 2254.0169 247.2
[M+Na-2H]- 2215.9777 292.6
[M]+ 2195.0025 223.9
[M]- 2195.0035 223.9
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.