PubChemLite - Schembl6960721 (C24H23N5O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=C5C=CNC5=CC=C4)C

InChI

InChI=1S/C24H23N5O/c1-3-29-22-19(24(30)28(2)21-8-5-12-26-23(21)29)14-16(15-27-22)9-10-17-6-4-7-20-18(17)11-13-25-20/h4-8,11-15,25H,3,9-10H2,1-2H3

InChIKey

PUNGEWCLOBXINB-UHFFFAOYSA-N

Compound name

2-ethyl-13-[2-(1H-indol-4-yl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	398.19753	203.9
[M+Na]+	420.17947	215.1
[M-H]-	396.18297	208.0
[M+NH4]+	415.22407	212.5
[M+K]+	436.15341	208.9
[M+H-H2O]+	380.18751	191.8
[M+HCOO]-	442.18845	216.6
[M+CH3COO]-	456.20410	211.7
[M+Na-2H]-	418.16492	206.4
[M]+	397.18970	203.9
[M]-	397.19080	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.19753

203.9

[M+Na]+

420.17947

215.1

[M-H]-

396.18297

208.0

[M+NH4]+

415.22407

212.5

[M+K]+

436.15341

208.9

[M+H-H2O]+

380.18751

191.8

[M+HCOO]-

442.18845

216.6

[M+CH3COO]-

456.20410

211.7

[M+Na-2H]-

418.16492

206.4

[M]+

397.18970

203.9

[M]-

397.19080

203.9

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

Schembl6960721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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