CID 474126

Schembl6575739

Structural Information

Molecular Formula
C27H35N3O4S
SMILES
CC1=C(C(=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C27H35N3O4S/c1-17-10-9-13-20(18(17)2)24(32)28-21(14-19-11-7-6-8-12-19)23(31)26(34)30-16-35-15-22(30)25(33)29-27(3,4)5/h6-13,21-23,31H,14-16H2,1-5H3,(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
InChIKey
XWMHPPHYXLQJSB-VABKMULXSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

497.23483 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.24211 220.9
[M+Na]+ 520.22405 220.5
[M-H]- 496.22755 226.8
[M+NH4]+ 515.26865 226.8
[M+K]+ 536.19799 217.1
[M+H-H2O]+ 480.23209 212.5
[M+HCOO]- 542.23303 229.2
[M+CH3COO]- 556.24868 242.7
[M+Na-2H]- 518.20950 214.3
[M]+ 497.23428 220.7
[M]- 497.23538 220.7
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

patents stripe