PubChemLite - Schembl12751605 (C25H22N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=NC5=CC=CC=C5N4)CC3)OC

InChI

InChI=1S/C25H22N6O4/c1-34-19-13-28-24(35-2)21-20(19)16(12-27-21)22(32)25(33)31-9-7-14(8-10-31)15(11-26)23-29-17-5-3-4-6-18(17)30-23/h3-6,12-13,27H,7-10H2,1-2H3,(H,29,30)

InChIKey

WYMXITZZSBBXLS-UHFFFAOYSA-N

Compound name

2-(1H-benzimidazol-2-yl)-2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]acetonitrile

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]+	471.17754	210.8
[M+Na]+	493.15948	218.7
[M-H]-	469.16298	210.9
[M+NH4]+	488.20408	213.7
[M+K]+	509.13342	208.8
[M+H-H2O]+	453.16752	192.7
[M+HCOO]-	515.16846	217.1
[M+CH3COO]-	529.18411	214.5
[M+Na-2H]-	491.14493	206.4
[M]+	470.16971	204.9
[M]-	470.17081	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.17754

210.8

[M+Na]+

493.15948

218.7

[M-H]-

469.16298

210.9

[M+NH4]+

488.20408

213.7

[M+K]+

509.13342

208.8

[M+H-H2O]+

453.16752

192.7

[M+HCOO]-

515.16846

217.1

[M+CH3COO]-

529.18411

214.5

[M+Na-2H]-

491.14493

206.4

[M]+

470.16971

204.9

[M]-

470.17081

204.9

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

Schembl12751605

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe