CID 10068465

Atigliflozin

Structural Information

Molecular Formula
C18H22O7S
SMILES
COC1=CC=C(C=C1)CC2=C(C=CS2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C18H22O7S/c1-23-11-4-2-10(3-5-11)8-14-12(6-7-26-14)24-18-17(22)16(21)15(20)13(9-19)25-18/h2-7,13,15-22H,8-9H2,1H3/t13-,15-,16+,17-,18-/m1/s1
InChIKey
BUXGTLNOWLNUKF-SOVHRIKKSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

623
Patents

382.1086 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11588 184.9
[M+Na]+ 405.09782 190.4
[M-H]- 381.10132 190.4
[M+NH4]+ 400.14242 195.1
[M+K]+ 421.07176 187.4
[M+H-H2O]+ 365.10586 178.6
[M+HCOO]- 427.10680 195.4
[M+CH3COO]- 441.12245 207.8
[M+Na-2H]- 403.08327 181.8
[M]+ 382.10805 187.7
[M]- 382.10915 187.7
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

patents stripe