CID 503482

Chembl420317

Structural Information

Molecular Formula
C30H42N4O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H42N4O5S/c1-20(2)17-24(28(36)33-25(19-40)27(35)31-16-15-22-11-7-5-8-12-22)32-29(37)26(21(3)4)34-30(38)39-18-23-13-9-6-10-14-23/h5-14,20-21,24-26,40H,15-19H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,38)/t24-,25-,26-/m0/s1
InChIKey
RYWGWEAUNAFAEJ-GSDHBNRESA-N
Compound name
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.2876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.29488 242.2
[M+Na]+ 593.27682 235.7
[M-H]- 569.28032 245.0
[M+NH4]+ 588.32142 243.3
[M+K]+ 609.25076 234.7
[M+H-H2O]+ 553.28486 231.2
[M+HCOO]- 615.28580 252.3
[M+CH3COO]- 629.30145 264.5
[M+Na-2H]- 591.26227 234.0
[M]+ 570.28705 244.3
[M]- 570.28815 244.3
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.