CID 16131699

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

Structural Information

Molecular Formula
C99H146N32O21S2
SMILES
CC1=CC(=C(C(=C1)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC6=CC=C(C=C6)O)CCCNC(=O)N)CCCCN)CCC(=O)O)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C
InChI
InChI=1S/C99H146N32O21S2/c1-53-45-54(2)78(55(3)46-53)92(149)124-69(21-11-41-115-97(108)109)82(139)120-67(20-10-40-114-96(106)107)84(141)126-73(50-58-25-30-59-15-4-5-16-60(59)47-58)88(145)130-75-52-154-153-51-74(89(146)118-63(79(101)136)18-8-38-112-94(102)103)129-85(142)68(23-13-43-117-99(111)152)121-81(138)65(19-9-39-113-95(104)105)123-87(144)72(49-57-28-33-62(133)34-29-57)128-91(148)76-24-14-44-131(76)93(150)70(35-36-77(134)135)125-83(140)64(17-6-7-37-100)119-80(137)66(22-12-42-116-98(110)151)122-86(143)71(127-90(75)147)48-56-26-31-61(132)32-27-56/h4-5,15-16,25-34,45-47,63-76,132-133H,6-14,17-24,35-44,48-52,100H2,1-3H3,(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)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-/m0/s1
InChIKey
WUPUTCOFMKHSHE-KZGZZEQFSA-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-trimethylbenzoyl)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

2183.0781 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2184.0854 252.4
[M+Na]+ 2206.0673 244.9
[M-H]- 2182.0708 253.5
[M+NH4]+ 2201.1119 247.2
[M+K]+ 2222.0413 244.0
[M+H-H2O]+ 2166.0754 225.2
[M+HCOO]- 2228.0763 246.2
[M+CH3COO]- 2242.0920 247.3
[M+Na-2H]- 2204.0528 293.0
[M]+ 2183.0776 224.2
[M]- 2183.0786 224.2
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.