CID 493004

(2s)-6-amino-n-[(1s)-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[2-[(3s,6s,9s,18s)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Structural Information

Molecular Formula
C51H96N14O10S
SMILES
CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C51H96N14O10S/c1-33(2)43-49(73)57-29-17-5-6-18-30-65(31-42(68)59-36(20-10-14-26-53)48(72)64-44(34(3)4)50(74)62-39(32-76)45(56)69)51(75)38(22-12-16-28-55)61-47(71)37(21-11-15-27-54)60-46(70)35(19-9-13-25-52)58-40(66)23-7-8-24-41(67)63-43/h33-39,43-44,76H,5-32,52-55H2,1-4H3,(H2,56,69)(H,57,73)(H,58,66)(H,59,68)(H,60,70)(H,61,71)(H,62,74)(H,63,67)(H,64,72)/t35-,36-,37-,38-,39-,43-,44-/m0/s1
InChIKey
MRWUGILFMQUBHT-FOGFGYEQSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1096.7155 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.7228 325.0
[M+Na]+ 1119.7047 321.2
[M-H]- 1095.7082 316.2
[M+NH4]+ 1114.7493 320.7
[M+K]+ 1135.6787 306.8
[M+H-H2O]+ 1079.7128 289.9
[M+HCOO]- 1141.7137 319.8
[M+CH3COO]- 1155.7294 321.2
[M+Na-2H]- 1117.6902 347.4
[M]+ 1096.7150 340.1
[M]- 1096.7160 340.1
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.