PubChemLite - Ertugliflozin (C22H25ClO7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Ertugliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe