PubChemLite - Henagliflozin (C22H24ClFO7)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)[C@]34[C@@H]([C@H]([C@@H]([C@](O3)(CO4)CO)O)O)O)Cl)F

InChI

InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1

InChIKey

HYTPDMFFHVZBOR-VNXMGFANSA-N

Compound name

(1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)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]+	455.12673	201.3
[M+Na]+	477.10867	210.1
[M-H]-	453.11217	206.1
[M+NH4]+	472.15327	213.5
[M+K]+	493.08261	206.6
[M+H-H2O]+	437.11671	195.5
[M+HCOO]-	499.11765	206.6
[M+CH3COO]-	513.13330	222.7
[M+Na-2H]-	475.09412	202.7
[M]+	454.11890	206.1
[M]-	454.12000	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.12673

201.3

[M+Na]+

477.10867

210.1

[M-H]-

453.11217

206.1

[M+NH4]+

472.15327

213.5

[M+K]+

493.08261

206.6

[M+H-H2O]+

437.11671

195.5

[M+HCOO]-

499.11765

206.6

[M+CH3COO]-

513.13330

222.7

[M+Na-2H]-

475.09412

202.7

[M]+

454.11890

206.1

[M]-

454.12000

206.1

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

Henagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe