CID 5479544

Chembl432101

Structural Information

Molecular Formula
C31H44N4O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)S(=O)(=O)C
InChI
InChI=1S/C31H44N4O6S/c1-31(2,3)33-30(39)26-20-35(42(4,40)41)15-14-34(26)19-24(36)17-23(16-21-10-6-5-7-11-21)29(38)32-28-25-13-9-8-12-22(25)18-27(28)37/h5-13,23-24,26-28,36-37H,14-20H2,1-4H3,(H,32,38)(H,33,39)/t23-,24+,26+,27-,28+/m1/s1
InChIKey
FRSDMEGKPBJXDX-GMKPQLIGSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

600.29816 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.30544 237.8
[M+Na]+ 623.28738 234.7
[M-H]- 599.29088 240.5
[M+NH4]+ 618.33198 237.8
[M+K]+ 639.26132 231.9
[M+H-H2O]+ 583.29542 229.8
[M+HCOO]- 645.29636 238.8
[M+CH3COO]- 659.31201 259.2
[M+Na-2H]- 621.27283 234.7
[M]+ 600.29761 236.4
[M]- 600.29871 236.4
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

No patent data available for this compound.