PubChemLite - Schembl12828494 (C25H21N7O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)N5C=NC=N5

InChI

InChI=1S/C25H21N7O3/c1-35-20-13-29-24(32-15-27-14-30-32)22-21(20)19(12-28-22)23(33)25(34)31-9-7-17(8-10-31)18(11-26)16-5-3-2-4-6-16/h2-6,12-15,28H,7-10H2,1H3

InChIKey

LDIOPVSRBGAFPP-UHFFFAOYSA-N

Compound name

2-[1-[2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	468.17788	206.6
[M+Na]+	490.15982	213.0
[M-H]-	466.16332	207.5
[M+NH4]+	485.20442	207.2
[M+K]+	506.13376	203.3
[M+H-H2O]+	450.16786	186.2
[M+HCOO]-	512.16880	212.7
[M+CH3COO]-	526.18445	209.7
[M+Na-2H]-	488.14527	201.5
[M]+	467.17005	198.3
[M]-	467.17115	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17788

206.6

[M+Na]+

490.15982

213.0

[M-H]-

466.16332

207.5

[M+NH4]+

485.20442

207.2

[M+K]+

506.13376

203.3

[M+H-H2O]+

450.16786

186.2

[M+HCOO]-

512.16880

212.7

[M+CH3COO]-

526.18445

209.7

[M+Na-2H]-

488.14527

201.5

[M]+

467.17005

198.3

[M]-

467.17115

198.3

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

Schembl12828494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe