CID 15958343

Schembl6719256

Structural Information

Molecular Formula
C34H39N3O7S
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC4=C(C=C3)OCO4)NC(=O)C5=C(C(=CC=C5)O)C)O)(C)C
InChI
InChI=1S/C34H39N3O7S/c1-19-8-6-9-20(2)24(19)16-35-32(41)30-34(4,5)45-17-37(30)33(42)29(39)25(14-22-12-13-27-28(15-22)44-18-43-27)36-31(40)23-10-7-11-26(38)21(23)3/h6-13,15,25,29-30,38-39H,14,16-18H2,1-5H3,(H,35,41)(H,36,40)/t25-,29-,30+/m0/s1
InChIKey
HQURNHLQJMRZSA-JPHFWNGBSA-N
Compound name
(4R)-3-[(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-N-[(2,6-dimethylphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

633.25085 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.25813 250.4
[M+Na]+ 656.24007 250.8
[M-H]- 632.24357 260.9
[M+NH4]+ 651.28467 252.0
[M+K]+ 672.21401 250.6
[M+H-H2O]+ 616.24811 244.1
[M+HCOO]- 678.24905 255.6
[M+CH3COO]- 692.26470 268.1
[M+Na-2H]- 654.22552 242.6
[M]+ 633.25030 255.0
[M]- 633.25140 255.0
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