CID 455489

Chembl355533

Structural Information

Molecular Formula
C35H39N5O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O5S/c1-35(2,3)40-32(43)24-14-8-10-16-30(24)46-21-29(41)27(19-22-11-5-4-6-12-22)38-34(45)28(20-31(36)42)39-33(44)26-18-17-23-13-7-9-15-25(23)37-26/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+/m0/s1
InChIKey
IHCQIPNFQGSKPL-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

641.2672 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.27448 245.8
[M+Na]+ 664.25642 240.8
[M-H]- 640.25992 249.8
[M+NH4]+ 659.30102 242.4
[M+K]+ 680.23036 238.2
[M+H-H2O]+ 624.26446 234.9
[M+HCOO]- 686.26540 252.5
[M+CH3COO]- 700.28105 274.9
[M+Na-2H]- 662.24187 244.8
[M]+ 641.26665 245.4
[M]- 641.26775 245.4
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

patents stripe