CID 15958338

Schembl6722928

Structural Information

Molecular Formula
C34H41N3O6S
SMILES
CCOC1=CC=C(C=C1)C[C@@H]([C@@H](C(=O)N2CSC([C@H]2C(=O)NCC3=CC=CC=C3C)(C)C)O)NC(=O)C4=C(C(=CC=C4)O)C
InChI
InChI=1S/C34H41N3O6S/c1-6-43-25-16-14-23(15-17-25)18-27(36-31(40)26-12-9-13-28(38)22(26)3)29(39)33(42)37-20-44-34(4,5)30(37)32(41)35-19-24-11-8-7-10-21(24)2/h7-17,27,29-30,38-39H,6,18-20H2,1-5H3,(H,35,41)(H,36,40)/t27-,29-,30+/m0/s1
InChIKey
OJTZMULXNOTWKH-LOAGWBBBSA-N
Compound name
(4R)-3-[(2S,3S)-4-(4-ethoxyphenyl)-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

1
References

4
Patents

619.2716 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.27888 246.8
[M+Na]+ 642.26082 246.0
[M-H]- 618.26432 254.2
[M+NH4]+ 637.30542 248.5
[M+K]+ 658.23476 242.7
[M+H-H2O]+ 602.26886 237.6
[M+HCOO]- 664.26980 254.2
[M+CH3COO]- 678.28545 265.0
[M+Na-2H]- 640.24627 238.8
[M]+ 619.27105 249.6
[M]- 619.27215 249.6
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