PubChemLite - Schembl1763513 (C25H23N7O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C(=O)C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NC=CN=C5)OC

InChI

InChI=1S/C25H23N7O4/c1-15-14-31(9-10-32(15)24(34)17-5-3-4-6-27-17)25(35)23(33)16-11-29-22-20(16)19(36-2)13-30-21(22)18-12-26-7-8-28-18/h3-8,11-13,15,29H,9-10,14H2,1-2H3

InChIKey

ODJFAEDUWREUHH-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[3-methyl-4-(pyridine-2-carbonyl)piperazin-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]+	486.18843	214.9
[M+Na]+	508.17037	220.9
[M-H]-	484.17387	218.8
[M+NH4]+	503.21497	213.3
[M+K]+	524.14431	213.3
[M+H-H2O]+	468.17841	200.8
[M+HCOO]-	530.17935	222.3
[M+CH3COO]-	544.19500	219.4
[M+Na-2H]-	506.15582	213.2
[M]+	485.18060	213.8
[M]-	485.18170	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18843

214.9

[M+Na]+

508.17037

220.9

[M-H]-

484.17387

218.8

[M+NH4]+

503.21497

213.3

[M+K]+

524.14431

213.3

[M+H-H2O]+

468.17841

200.8

[M+HCOO]-

530.17935

222.3

[M+CH3COO]-

544.19500

219.4

[M+Na-2H]-

506.15582

213.2

[M]+

485.18060

213.8

[M]-

485.18170

213.8

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

Schembl1763513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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