CID 15958340

Schembl6730913

Structural Information

Molecular Formula
C35H43N3O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=C(C=C3)OC(C)C)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C
InChI
InChI=1S/C35H43N3O6S/c1-21(2)44-26-16-14-24(15-17-26)18-28(37-32(41)27-12-9-13-29(39)23(27)4)30(40)34(43)38-20-45-35(5,6)31(38)33(42)36-19-25-11-8-7-10-22(25)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
GARDNTXGNSUZJC-LHGWWSMPSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-propan-2-yloxyphenyl)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

633.28723 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.29451 249.7
[M+Na]+ 656.27645 248.0
[M-H]- 632.27995 256.9
[M+NH4]+ 651.32105 250.7
[M+K]+ 672.25039 245.5
[M+H-H2O]+ 616.28449 240.8
[M+HCOO]- 678.28543 255.7
[M+CH3COO]- 692.30108 268.6
[M+Na-2H]- 654.26190 240.5
[M]+ 633.28668 252.3
[M]- 633.28778 252.3
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