PubChemLite - Schembl12752547 (C30H27N7O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=NC=CN=C6)CC4)OC

InChI

InChI=1S/C30H27N7O3/c1-19-8-15-37(35-19)29-27-26(24(40-2)18-34-29)22(16-33-27)28(38)30(39)36-13-9-21(10-14-36)25(20-6-4-3-5-7-20)23-17-31-11-12-32-23/h3-8,11-12,15-18,33H,9-10,13-14H2,1-2H3

InChIKey

TZMBTOOCKVWIKH-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl(pyrazin-2-yl)methylidene]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]+	534.22478	223.7
[M+Na]+	556.20672	228.2
[M-H]-	532.21022	230.9
[M+NH4]+	551.25132	221.5
[M+K]+	572.18066	219.5
[M+H-H2O]+	516.21476	209.2
[M+HCOO]-	578.21570	231.3
[M+CH3COO]-	592.23135	227.5
[M+Na-2H]-	554.19217	218.2
[M]+	533.21695	221.2
[M]-	533.21805	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.22478

223.7

[M+Na]+

556.20672

228.2

[M-H]-

532.21022

230.9

[M+NH4]+

551.25132

221.5

[M+K]+

572.18066

219.5

[M+H-H2O]+

516.21476

209.2

[M+HCOO]-

578.21570

231.3

[M+CH3COO]-

592.23135

227.5

[M+Na-2H]-

554.19217

218.2

[M]+

533.21695

221.2

[M]-

533.21805

221.2

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

Schembl12752547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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