CID 44814423

Ertugliflozin

Structural Information

Molecular Formula
C22H25ClO7
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl
InChI
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
InChIKey
MCIACXAZCBVDEE-CUUWFGFTSA-N
Compound name
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

124
References

2733
Patents

436.12888 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13616 198.3
[M+Na]+ 459.11810 206.2
[M-H]- 435.12160 204.2
[M+NH4]+ 454.16270 211.0
[M+K]+ 475.09204 203.1
[M+H-H2O]+ 419.12614 193.2
[M+HCOO]- 481.12708 204.7
[M+CH3COO]- 495.14273 218.8
[M+Na-2H]- 457.10355 200.8
[M]+ 436.12833 203.6
[M]- 436.12943 203.6
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

No patent data available for this compound.