CID 155543695

Chembl4525762

Structural Information

Molecular Formula
C29H29N3O10S
SMILES
C1=CC=C(C=C1)C2=NC(=CS2)COC3=CC=C(C=C3)CN4C=C(C(=N4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CCC(=O)O
InChI
InChI=1S/C29H29N3O10S/c33-21(34)11-8-18-13-32(31-26(18)42-29-24(37)22(35)23(36)25(41-29)28(38)39)12-16-6-9-20(10-7-16)40-14-19-15-43-27(30-19)17-4-2-1-3-5-17/h1-7,9-10,13,15,22-25,29,35-37H,8,11-12,14H2,(H,33,34)(H,38,39)/t22-,23-,24+,25-,29-/m0/s1
InChIKey
RILBUEPDLIIYRF-GMQKQUAPSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.15735 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.16463 231.5
[M+Na]+ 634.14657 233.9
[M-H]- 610.15007 239.4
[M+NH4]+ 629.19117 228.0
[M+K]+ 650.12051 231.9
[M+H-H2O]+ 594.15461 222.9
[M+HCOO]- 656.15555 236.7
[M+CH3COO]- 670.17120 249.1
[M+Na-2H]- 632.13202 224.1
[M]+ 611.15680 237.0
[M]- 611.15790 237.0
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

No patent data available for this compound.