CID 5278359

Chembl197470

Structural Information

Molecular Formula
C34H48N6O7S3
SMILES
CC1=NC(=CS1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)NS(=O)(=O)C)O
InChI
InChI=1S/C34H48N6O7S3/c1-23(2)19-39(50(46,47)29-14-12-27(13-15-29)37-49(6,44)45)21-31(41)30(18-26-10-8-7-9-11-26)36-33(42)32(24(3)4)40-17-16-38(34(40)43)20-28-22-48-25(5)35-28/h7-15,22-24,30-32,37,41H,16-21H2,1-6H3,(H,36,42)/t30-,31+,32-/m0/s1
InChIKey
JFDGOOVRTCFBJB-QAXCHELISA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-(methanesulfonamido)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

748.27466 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.28194 260.5
[M+Na]+ 771.26388 256.0
[M-H]- 747.26738 266.3
[M+NH4]+ 766.30848 255.5
[M+K]+ 787.23782 253.6
[M+H-H2O]+ 731.27192 254.4
[M+HCOO]- 793.27286 256.6
[M+CH3COO]- 807.28851 284.1
[M+Na-2H]- 769.24933 259.5
[M]+ 748.27411 264.8
[M]- 748.27521 264.8
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