O-desmethylhydroxyapixaban-sulfate (m10) (C25H25N5O8S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCC(CC5=O)OS(=O)(=O)O)C(=N2)C(=O)N

InChI

InChI=1S/C25H25N5O8S/c1-37-18-8-6-17(7-9-18)30-23-20(22(27-30)24(26)32)11-13-29(25(23)33)16-4-2-15(3-5-16)28-12-10-19(14-21(28)31)38-39(34,35)36/h2-9,19H,10-14H2,1H3,(H2,26,32)(H,34,35,36)

InChIKey

UDANKTRSOQNGJR-UHFFFAOYSA-N

Compound name

[1-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-2-oxopiperidin-4-yl] 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]+	556.149676	225.8
[M+Na]+	578.131618	230.3
[M-H]-	554.135124	232.4
[M+NH4]+	573.176223	225.6
[M+K]+	594.105558	226.2
[M+H-H2O]+	538.139660	215.7
[M+HCOO]-	600.140601	230.5
[M+CH3COO]-	614.156251	249.3
[M+Na-2H]-	576.117066	223.4
[M]+	555.14185142	226.8
[M]-	555.14294858	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.149676

225.8

[M+Na]+

578.131618

230.3

[M-H]-

554.135124

232.4

[M+NH4]+

573.176223

225.6

[M+K]+

594.105558

226.2

[M+H-H2O]+

538.139660

215.7

[M+HCOO]-

600.140601

230.5

[M+CH3COO]-

614.156251

249.3

[M+Na-2H]-

576.117066

223.4

[M]+

555.14185142

226.8

[M]-

555.14294858

226.8

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

O-desmethylhydroxyapixaban-sulfate (m10)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe