PubChemLite - Schembl12828757 (C29H24N4O4)

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)O

InChI

InChI=1S/C29H24N4O4/c1-37-24-17-32-26(20-7-9-21(34)10-8-20)27-25(24)23(16-31-27)28(35)29(36)33-13-11-19(12-14-33)22(15-30)18-5-3-2-4-6-18/h2-10,16-17,31,34H,11-14H2,1H3

InChIKey

GTLAPCRJYOWOJR-UHFFFAOYSA-N

Compound name

2-[1-[2-[7-(4-hydroxyphenyl)-4-methoxy-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]+	493.18703	223.2
[M+Na]+	515.16897	229.6
[M-H]-	491.17247	226.3
[M+NH4]+	510.21357	224.7
[M+K]+	531.14291	218.7
[M+H-H2O]+	475.17701	204.4
[M+HCOO]-	537.17795	230.0
[M+CH3COO]-	551.19360	226.2
[M+Na-2H]-	513.15442	218.0
[M]+	492.17920	214.1
[M]-	492.18030	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.18703

223.2

[M+Na]+

515.16897

229.6

[M-H]-

491.17247

226.3

[M+NH4]+

510.21357

224.7

[M+K]+

531.14291

218.7

[M+H-H2O]+

475.17701

204.4

[M+HCOO]-

537.17795

230.0

[M+CH3COO]-

551.19360

226.2

[M+Na-2H]-

513.15442

218.0

[M]+

492.17920

214.1

[M]-

492.18030

214.1

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

Schembl12828757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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