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]+ 612.164626 231.5
[M+Na]+ 634.146568 233.9
[M-H]- 610.150074 239.4
[M+NH4]+ 629.191173 228.0
[M+K]+ 650.120508 231.9
[M+H-H2O]+ 594.154610 222.9
[M+HCOO]- 656.155551 236.7
[M+CH3COO]- 670.171201 249.1
[M+Na-2H]- 632.132016 224.1
[M]+ 611.15680142 237.0
[M]- 611.15789858 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.