PubChemLite - Schembl12752537 (C29H24N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CN=CO5)CC3)C6=NC=CN=C6

InChI

InChI=1S/C29H24N6O4/c1-38-22-16-34-26(21-14-30-9-10-32-21)27-25(22)20(13-33-27)28(36)29(37)35-11-7-19(8-12-35)24(23-15-31-17-39-23)18-5-3-2-4-6-18/h2-6,9-10,13-17,33H,7-8,11-12H2,1H3

InChIKey

AAKKUPZWADCQHH-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[1,3-oxazol-5-yl(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione

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]+	521.19318	217.7
[M+Na]+	543.17512	222.0
[M-H]-	519.17862	226.5
[M+NH4]+	538.21972	215.8
[M+K]+	559.14906	215.6
[M+H-H2O]+	503.18316	204.0
[M+HCOO]-	565.18410	226.3
[M+CH3COO]-	579.19975	222.4
[M+Na-2H]-	541.16057	213.4
[M]+	520.18535	215.9
[M]-	520.18645	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19318

217.7

[M+Na]+

543.17512

222.0

[M-H]-

519.17862

226.5

[M+NH4]+

538.21972

215.8

[M+K]+

559.14906

215.6

[M+H-H2O]+

503.18316

204.0

[M+HCOO]-

565.18410

226.3

[M+CH3COO]-

579.19975

222.4

[M+Na-2H]-

541.16057

213.4

[M]+

520.18535

215.9

[M]-

520.18645

215.9

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

Schembl12752537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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