PubChemLite - O-demethyl apixaban sulfate (C24H23N5O7S)

Structural Information

Molecular Formula

SMILES

C1CCN(C(=O)C1)C2=CC=C(C=C2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)OS(=O)(=O)O

InChI

InChI=1S/C24H23N5O7S/c25-23(31)21-19-12-14-28(16-6-4-15(5-7-16)27-13-2-1-3-20(27)30)24(32)22(19)29(26-21)17-8-10-18(11-9-17)36-37(33,34)35/h4-11H,1-3,12-14H2,(H2,25,31)(H,33,34,35)

InChIKey

HRIFVOGTDGFZKP-UHFFFAOYSA-N

Compound name

[4-[3-carbamoyl-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridin-1-yl]phenyl] hydrogen sulfate

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]+	526.13912	219.4
[M+Na]+	548.12106	224.2
[M-H]-	524.12456	225.9
[M+NH4]+	543.16566	220.4
[M+K]+	564.09500	219.2
[M+H-H2O]+	508.12910	209.3
[M+HCOO]-	570.13004	224.4
[M+CH3COO]-	584.14569	242.7
[M+Na-2H]-	546.10651	217.5
[M]+	525.13129	218.3
[M]-	525.13239	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.13912

219.4

[M+Na]+

548.12106

224.2

[M-H]-

524.12456

225.9

[M+NH4]+

543.16566

220.4

[M+K]+

564.09500

219.2

[M+H-H2O]+

508.12910

209.3

[M+HCOO]-

570.13004

224.4

[M+CH3COO]-

584.14569

242.7

[M+Na-2H]-

546.10651

217.5

[M]+

525.13129

218.3

[M]-

525.13239

218.3

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

O-demethyl apixaban sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe