CID 472257

Chembl281793

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)CC(C)(C)C(=O)O)O)(C)C
InChI
InChI=1S/C30H39N3O6S/c1-19-11-9-10-14-21(19)17-31-26(36)25-30(4,5)40-18-33(25)27(37)24(35)22(15-20-12-7-6-8-13-20)32-23(34)16-29(2,3)28(38)39/h6-14,22,24-25,35H,15-18H2,1-5H3,(H,31,36)(H,32,34)(H,38,39)/t22-,24-,25+/m0/s1
InChIKey
YGUZUUFCXAEKFU-ZKMPZPQNSA-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]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

569.256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.26328 233.9
[M+Na]+ 592.24522 231.6
[M-H]- 568.24872 237.7
[M+NH4]+ 587.28982 237.5
[M+K]+ 608.21916 229.6
[M+H-H2O]+ 552.25326 226.7
[M+HCOO]- 614.25420 239.2
[M+CH3COO]- 628.26985 253.9
[M+Na-2H]- 590.23067 227.9
[M]+ 569.25545 235.0
[M]- 569.25655 235.0
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