PubChemLite - Schembl1473303 (C28H26N8O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CN=N5)OC)C6=CC=CC=C6

InChI

InChI=1S/C28H26N8O3/c1-34-17-20(14-32-34)23(18-6-4-3-5-7-18)19-8-11-35(12-9-19)28(38)26(37)21-15-29-25-24(21)22(39-2)16-30-27(25)36-13-10-31-33-36/h3-7,10,13-17,29H,8-9,11-12H2,1-2H3

InChIKey

CDXXYCKTOIZOBR-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]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]+	523.22005	216.2
[M+Na]+	545.20199	222.2
[M-H]-	521.20549	224.2
[M+NH4]+	540.24659	215.6
[M+K]+	561.17593	214.7
[M+H-H2O]+	505.21003	203.2
[M+HCOO]-	567.21097	225.7
[M+CH3COO]-	581.22662	221.2
[M+Na-2H]-	543.18744	209.3
[M]+	522.21222	216.3
[M]-	522.21332	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.22005

216.2

[M+Na]+

545.20199

222.2

[M-H]-

521.20549

224.2

[M+NH4]+

540.24659

215.6

[M+K]+

561.17593

214.7

[M+H-H2O]+

505.21003

203.2

[M+HCOO]-

567.21097

225.7

[M+CH3COO]-

581.22662

221.2

[M+Na-2H]-

543.18744

209.3

[M]+

522.21222

216.3

[M]-

522.21332

216.3

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

Schembl1473303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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