PubChemLite - Hydroxy apixaban (C25H25N5O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCC(C5=O)O)C(=N2)C(=O)N

InChI

InChI=1S/C25H25N5O5/c1-35-18-10-8-17(9-11-18)30-22-19(21(27-30)23(26)32)12-14-29(25(22)34)16-6-4-15(5-7-16)28-13-2-3-20(31)24(28)33/h4-11,20,31H,2-3,12-14H2,1H3,(H2,26,32)

InChIKey

TYNIJHOPDSFNMW-UHFFFAOYSA-N

Compound name

6-[4-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide

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]+	476.19286	215.0
[M+Na]+	498.17480	220.2
[M-H]-	474.17830	221.7
[M+NH4]+	493.21940	217.8
[M+K]+	514.14874	214.0
[M+H-H2O]+	458.18284	202.4
[M+HCOO]-	520.18378	224.8
[M+CH3COO]-	534.19943	220.4
[M+Na-2H]-	496.16025	210.2
[M]+	475.18503	211.1
[M]-	475.18613	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.19286

215.0

[M+Na]+

498.17480

220.2

[M-H]-

474.17830

221.7

[M+NH4]+

493.21940

217.8

[M+K]+

514.14874

214.0

[M+H-H2O]+

458.18284

202.4

[M+HCOO]-

520.18378

224.8

[M+CH3COO]-

534.19943

220.4

[M+Na-2H]-

496.16025

210.2

[M]+

475.18503

211.1

[M]-

475.18613

211.1

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

Hydroxy apixaban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe