PubChemLite - 3-(1h-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1h-indol-3-yl}-1h-pyrrole-2,5-dione (C27H26N4O2)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65

InChI

InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1

InChIKey

LBFDERUQORUFIN-KRWDZBQOSA-N

Compound name

3-(1H-indol-3-yl)-4-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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]+	439.21285	204.5
[M+Na]+	461.19479	213.7
[M-H]-	437.19829	214.8
[M+NH4]+	456.23939	216.4
[M+K]+	477.16873	205.5
[M+H-H2O]+	421.20283	196.2
[M+HCOO]-	483.20377	220.9
[M+CH3COO]-	497.21942	213.4
[M+Na-2H]-	459.18024	196.4
[M]+	438.20502	205.7
[M]-	438.20612	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21285

204.5

[M+Na]+

461.19479

213.7

[M-H]-

437.19829

214.8

[M+NH4]+

456.23939

216.4

[M+K]+

477.16873

205.5

[M+H-H2O]+

421.20283

196.2

[M+HCOO]-

483.20377

220.9

[M+CH3COO]-

497.21942

213.4

[M+Na-2H]-

459.18024

196.4

[M]+

438.20502

205.7

[M]-

438.20612

205.7

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

3-(1h-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1h-indol-3-yl}-1h-pyrrole-2,5-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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