CID 501862

Schembl7872208

Structural Information

Molecular Formula
C30H41N5O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CN=CC=C3
InChI
InChI=1S/C30H41N5O6S/c1-19(2)25(33-24(36)16-41-21-12-9-13-31-15-21)28(39)32-22(14-20-10-7-6-8-11-20)26(37)29(40)35-18-42-17-23(35)27(38)34-30(3,4)5/h6-13,15,19,22-23,25-26,37H,14,16-18H2,1-5H3,(H,32,39)(H,33,36)(H,34,38)/t22-,23-,25-,26-/m0/s1
InChIKey
GHLLJXMBYFIGKX-LCGRTSHQSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-pyridin-3-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

599.2778 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.28508 237.7
[M+Na]+ 622.26702 231.8
[M-H]- 598.27052 241.2
[M+NH4]+ 617.31162 236.6
[M+K]+ 638.24096 231.6
[M+H-H2O]+ 582.27506 228.3
[M+HCOO]- 644.27600 242.7
[M+CH3COO]- 658.29165 262.1
[M+Na-2H]- 620.25247 231.5
[M]+ 599.27725 237.9
[M]- 599.27835 237.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.