PubChemLite - Abbv-992 (C26H28N6O3)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCN(CC1)[C@@H]2CCNC3=C(N(N=C23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C26H28N6O3/c1-2-22(33)31-16-14-30(15-17-31)21-12-13-28-24-23(21)29-32(25(24)26(27)34)18-8-10-20(11-9-18)35-19-6-4-3-5-7-19/h2-11,21,28H,1,12-17H2,(H2,27,34)/t21-/m1/s1

InChIKey

GGGFIIVWEWVEPH-OAQYLSRUSA-N

Compound name

(7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]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]+	473.22958	214.4
[M+Na]+	495.21152	216.8
[M-H]-	471.21502	218.5
[M+NH4]+	490.25612	215.3
[M+K]+	511.18546	208.9
[M+H-H2O]+	455.21956	200.7
[M+HCOO]-	517.22050	221.4
[M+CH3COO]-	531.23615	218.0
[M+Na-2H]-	493.19697	210.0
[M]+	472.22175	206.6
[M]-	472.22285	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.22958

214.4

[M+Na]+

495.21152

216.8

[M-H]-

471.21502

218.5

[M+NH4]+

490.25612

215.3

[M+K]+

511.18546

208.9

[M+H-H2O]+

455.21956

200.7

[M+HCOO]-

517.22050

221.4

[M+CH3COO]-

531.23615

218.0

[M+Na-2H]-

493.19697

210.0

[M]+

472.22175

206.6

[M]-

472.22285

206.6

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

Abbv-992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe