PubChemLite - Schembl1473431 (C29H28N8O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=C(N=N5)C)OC)C6=CC=CC=C6

InChI

InChI=1S/C29H28N8O3/c1-17-13-22(34-32-17)24(19-7-5-4-6-8-19)20-9-11-36(12-10-20)29(39)27(38)21-14-30-26-25(21)23(40-3)15-31-28(26)37-16-18(2)33-35-37/h4-8,13-16,30H,9-12H2,1-3H3,(H,32,34)

InChIKey

OEDHMUSXKGRIKU-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(5-methyl-1H-pyrazol-3-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]+	537.23573	221.0
[M+Na]+	559.21767	226.9
[M-H]-	535.22117	228.3
[M+NH4]+	554.26227	219.6
[M+K]+	575.19161	218.7
[M+H-H2O]+	519.22571	208.7
[M+HCOO]-	581.22665	228.9
[M+CH3COO]-	595.24230	225.4
[M+Na-2H]-	557.20312	212.8
[M]+	536.22790	220.4
[M]-	536.22900	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.23573

221.0

[M+Na]+

559.21767

226.9

[M-H]-

535.22117

228.3

[M+NH4]+

554.26227

219.6

[M+K]+

575.19161

218.7

[M+H-H2O]+

519.22571

208.7

[M+HCOO]-

581.22665

228.9

[M+CH3COO]-

595.24230

225.4

[M+Na-2H]-

557.20312

212.8

[M]+

536.22790

220.4

[M]-

536.22900

220.4

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

Schembl1473431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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