CID 472258

Chembl167826

Structural Information

Molecular Formula
C30H39N3O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C(C)C(C)C(=O)O)O)(C)C
InChI
InChI=1S/C30H39N3O6S/c1-18-11-9-10-14-22(18)16-31-27(36)25-30(4,5)40-17-33(25)28(37)24(34)23(15-21-12-7-6-8-13-21)32-26(35)19(2)20(3)29(38)39/h6-14,19-20,23-25,34H,15-17H2,1-5H3,(H,31,36)(H,32,35)(H,38,39)/t19?,20?,23-,24-,25+/m0/s1
InChIKey
BXHRMSBTPLAJCU-PZDSIAHKSA-N
Compound name
4-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

569.256 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.26328 234.3
[M+Na]+ 592.24522 231.2
[M-H]- 568.24872 238.0
[M+NH4]+ 587.28982 237.7
[M+K]+ 608.21916 229.8
[M+H-H2O]+ 552.25326 227.0
[M+HCOO]- 614.25420 239.1
[M+CH3COO]- 628.26985 255.4
[M+Na-2H]- 590.23067 224.8
[M]+ 569.25545 234.9
[M]- 569.25655 234.9
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.