CID 9887712

Dapagliflozin

Structural Information

Molecular Formula
C21H25ClO6
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
InChI
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey
JVHXJTBJCFBINQ-ADAARDCZSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2023
References

13990
Patents

408.13397 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14125 196.2
[M+Na]+ 431.12319 209.5
[M+NH4]+ 426.16779 202.0
[M+K]+ 447.09713 203.5
[M-H]- 407.12669 201.1
[M+Na-2H]- 429.10864 200.4
[M]+ 408.13342 199.7
[M]- 408.13452 199.7
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