CID 118753358

Chembl3527595

Structural Information

Molecular Formula
C25H29N3O9S
SMILES
CN1C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=C1COC4=CC=C(C=C4)CC(C(=O)N)SC
InChI
InChI=1S/C25H29N3O9S/c1-28-16-10-14(36-25-21(31)19(29)20(30)22(37-25)24(33)34)7-8-15(16)27-18(28)11-35-13-5-3-12(4-6-13)9-17(38-2)23(26)32/h3-8,10,17,19-22,25,29-31H,9,11H2,1-2H3,(H2,26,32)(H,33,34)/t17?,19-,20-,21+,22-,25+/m0/s1
InChIKey
XIJFKAARBURGKF-JTBKRVEUSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[[4-(3-amino-2-methylsulfanyl-3-oxopropyl)phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.1625 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.16978 226.4
[M+Na]+ 570.15172 233.9
[M+NH4]+ 565.19632 227.4
[M+K]+ 586.12566 233.2
[M-H]- 546.15522 227.9
[M+Na-2H]- 568.13717 225.8
[M]+ 547.16195 227.7
[M]- 547.16305 227.7
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.