CID 16072573

Schembl6726982

Structural Information

Molecular Formula
C32H36ClN3O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=C(C=C3)Cl)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C
InChI
InChI=1S/C32H36ClN3O5S/c1-19-8-5-6-9-22(19)17-34-30(40)28-32(3,4)42-18-36(28)31(41)27(38)25(16-21-12-14-23(33)15-13-21)35-29(39)24-10-7-11-26(37)20(24)2/h5-15,25,27-28,37-38H,16-18H2,1-4H3,(H,34,40)(H,35,39)/t25-,27-,28+/m0/s1
InChIKey
UBBUOQJOEIMKAT-RZDMPUFOSA-N
Compound name
(4R)-3-[(2S,3S)-4-(4-chlorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]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

3
Patents

609.2064 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.21368 240.9
[M+Na]+ 632.19562 242.3
[M-H]- 608.19912 249.0
[M+NH4]+ 627.24022 244.4
[M+K]+ 648.16956 237.2
[M+H-H2O]+ 592.20366 233.2
[M+HCOO]- 654.20460 244.8
[M+CH3COO]- 668.22025 260.3
[M+Na-2H]- 630.18107 233.2
[M]+ 609.20585 244.5
[M]- 609.20695 244.5
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