PubChemLite - Enzastaurin (C32H29N5O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7

InChI

InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)

InChIKey

AXRCEOKUDYDWLF-UHFFFAOYSA-N

Compound name

3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-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]+	516.23938	224.8
[M+Na]+	538.22132	233.1
[M-H]-	514.22482	236.6
[M+NH4]+	533.26592	230.0
[M+K]+	554.19526	223.1
[M+H-H2O]+	498.22936	212.3
[M+HCOO]-	560.23030	237.6
[M+CH3COO]-	574.24595	231.3
[M+Na-2H]-	536.20677	216.9
[M]+	515.23155	224.4
[M]-	515.23265	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.23938

224.8

[M+Na]+

538.22132

233.1

[M-H]-

514.22482

236.6

[M+NH4]+

533.26592

230.0

[M+K]+

554.19526

223.1

[M+H-H2O]+

498.22936

212.3

[M+HCOO]-

560.23030

237.6

[M+CH3COO]-

574.24595

231.3

[M+Na-2H]-

536.20677

216.9

[M]+

515.23155

224.4

[M]-

515.23265

224.4

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

Enzastaurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe