PubChemLite - Schembl12829046 (C30H24N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C30H24N4O5/c1-39-24-17-33-26(20-7-9-21(10-8-20)30(37)38)27-25(24)23(16-32-27)28(35)29(36)34-13-11-19(12-14-34)22(15-31)18-5-3-2-4-6-18/h2-10,16-17,32H,11-14H2,1H3,(H,37,38)

InChIKey

HVNBECIKYKHOQM-UHFFFAOYSA-N

Compound name

4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

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]+	521.18198	228.7
[M+Na]+	543.16392	234.1
[M-H]-	519.16742	231.7
[M+NH4]+	538.20852	228.8
[M+K]+	559.13786	224.1
[M+H-H2O]+	503.17196	209.9
[M+HCOO]-	565.17290	234.5
[M+CH3COO]-	579.18855	230.9
[M+Na-2H]-	541.14937	222.3
[M]+	520.17415	219.8
[M]-	520.17525	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18198

228.7

[M+Na]+

543.16392

234.1

[M-H]-

519.16742

231.7

[M+NH4]+

538.20852

228.8

[M+K]+

559.13786

224.1

[M+H-H2O]+

503.17196

209.9

[M+HCOO]-

565.17290

234.5

[M+CH3COO]-

579.18855

230.9

[M+Na-2H]-

541.14937

222.3

[M]+

520.17415

219.8

[M]-

520.17525

219.8

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

Schembl12829046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe