PubChemLite - Schembl12751778 (C27H24N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24N6O4/c1-37-20-15-32-23(19-14-29-9-10-30-19)24-22(20)18(13-31-24)25(34)27(36)33-11-7-17(8-12-33)21(26(28)35)16-5-3-2-4-6-16/h2-6,9-10,13-15,31H,7-8,11-12H2,1H3,(H2,28,35)

InChIKey

KKCXHTILCZBINF-UHFFFAOYSA-N

Compound name

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

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]+	497.19318	214.5
[M+Na]+	519.17512	217.8
[M-H]-	495.17862	219.9
[M+NH4]+	514.21972	214.2
[M+K]+	535.14906	210.9
[M+H-H2O]+	479.18316	201.3
[M+HCOO]-	541.18410	223.9
[M+CH3COO]-	555.19975	218.8
[M+Na-2H]-	517.16057	212.2
[M]+	496.18535	210.3
[M]-	496.18645	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19318

214.5

[M+Na]+

519.17512

217.8

[M-H]-

495.17862

219.9

[M+NH4]+

514.21972

214.2

[M+K]+

535.14906

210.9

[M+H-H2O]+

479.18316

201.3

[M+HCOO]-

541.18410

223.9

[M+CH3COO]-

555.19975

218.8

[M+Na-2H]-

517.16057

212.2

[M]+

496.18535

210.3

[M]-

496.18645

210.3

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

Schembl12751778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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