PubChemLite - Schembl1473039 (C29H25N7O4)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NC=CN=C5)OC)C6=CC=CC=C6

InChI

InChI=1S/C29H25N7O4/c1-17-34-35-28(40-17)23(18-6-4-3-5-7-18)19-8-12-36(13-9-19)29(38)27(37)20-14-32-26-24(20)22(39-2)16-33-25(26)21-15-30-10-11-31-21/h3-7,10-11,14-16,32H,8-9,12-13H2,1-2H3

InChIKey

ACGQYNLMEWQEDI-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(5-methyl-1,3,4-oxadiazol-2-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]+	536.20408	222.2
[M+Na]+	558.18602	227.3
[M-H]-	534.18952	230.3
[M+NH4]+	553.23062	218.7
[M+K]+	574.15996	220.5
[M+H-H2O]+	518.19406	208.2
[M+HCOO]-	580.19500	229.4
[M+CH3COO]-	594.21065	226.4
[M+Na-2H]-	556.17147	217.1
[M]+	535.19625	221.3
[M]-	535.19735	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.20408

222.2

[M+Na]+

558.18602

227.3

[M-H]-

534.18952

230.3

[M+NH4]+

553.23062

218.7

[M+K]+

574.15996

220.5

[M+H-H2O]+

518.19406

208.2

[M+HCOO]-

580.19500

229.4

[M+CH3COO]-

594.21065

226.4

[M+Na-2H]-

556.17147

217.1

[M]+

535.19625

221.3

[M]-

535.19735

221.3

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

Schembl1473039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe