CID 16072572

Schembl6731203

Structural Information

Molecular Formula
C35H43N3O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=C(C=C3)C(C)C)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C
InChI
InChI=1S/C35H43N3O5S/c1-21(2)25-16-14-24(15-17-25)18-28(37-32(41)27-12-9-13-29(39)23(27)4)30(40)34(43)38-20-44-35(5,6)31(38)33(42)36-19-26-11-8-7-10-22(26)3/h7-17,21,28,30-31,39-40H,18-20H2,1-6H3,(H,36,42)(H,37,41)/t28-,30-,31+/m0/s1
InChIKey
WRLCSYXKUOSRAO-LHGWWSMPSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-propan-2-ylphenyl)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

617.29236 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.29964 247.4
[M+Na]+ 640.28158 246.2
[M-H]- 616.28508 254.7
[M+NH4]+ 635.32618 249.3
[M+K]+ 656.25552 242.6
[M+H-H2O]+ 600.28962 238.6
[M+HCOO]- 662.29056 253.3
[M+CH3COO]- 676.30621 266.5
[M+Na-2H]- 638.26703 237.6
[M]+ 617.29181 248.7
[M]- 617.29291 248.7
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