PubChemLite - Schembl1763098 (C25H23N7O4)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=N5)OC

InChI

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

InChIKey

VXPVRIVMVSSRQL-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(5-methylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[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.

Schembl1763098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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