PubChemLite - Schembl2629085 (C21H20N10O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=NC(=NN4)N)C5=NC=CN=C5

InChI

InChI=1S/C21H20N10O4/c1-35-13-10-26-15(12-9-23-2-3-24-12)16-14(13)11(8-25-16)17(32)19(33)30-4-6-31(7-5-30)20(34)18-27-21(22)29-28-18/h2-3,8-10,25H,4-7H2,1H3,(H3,22,27,28,29)

InChIKey

ZMNCWTPKXRXYSD-UHFFFAOYSA-N

Compound name

1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-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]+	477.17418	205.2
[M+Na]+	499.15612	211.4
[M-H]-	475.15962	207.3
[M+NH4]+	494.20072	202.7
[M+K]+	515.13006	204.2
[M+H-H2O]+	459.16416	193.0
[M+HCOO]-	521.16510	211.8
[M+CH3COO]-	535.18075	209.4
[M+Na-2H]-	497.14157	202.6
[M]+	476.16635	202.4
[M]-	476.16745	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17418

205.2

[M+Na]+

499.15612

211.4

[M-H]-

475.15962

207.3

[M+NH4]+

494.20072

202.7

[M+K]+

515.13006

204.2

[M+H-H2O]+

459.16416

193.0

[M+HCOO]-

521.16510

211.8

[M+CH3COO]-

535.18075

209.4

[M+Na-2H]-

497.14157

202.6

[M]+

476.16635

202.4

[M]-

476.16745

202.4

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

Schembl2629085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe