CID 91617971

Dapagliflozin 3-o-glucuronide

Structural Information

Molecular Formula
C27H33ClO12
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)Cl
InChI
InChI=1S/C27H33ClO12/c1-2-37-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)28)23-22(34)24(18(30)17(11-29)38-23)39-27-21(33)19(31)20(32)25(40-27)26(35)36/h3-8,10,17-25,27,29-34H,2,9,11H2,1H3,(H,35,36)/t17-,18-,19+,20+,21-,22+,23+,24+,25+,27-/m1/s1
InChIKey
ZYZULHSUKTZGTR-PTNNFGGUSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

584.1661 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.17338 232.1
[M+Na]+ 607.15532 233.9
[M-H]- 583.15882 237.1
[M+NH4]+ 602.19992 228.8
[M+K]+ 623.12926 234.6
[M+H-H2O]+ 567.16336 223.1
[M+HCOO]- 629.16430 230.3
[M+CH3COO]- 643.17995 248.8
[M+Na-2H]- 605.14077 224.6
[M]+ 584.16555 234.6
[M]- 584.16665 234.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe