Cra-026440 (C23H24N4O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=CC2=C(C=C1)NC(=C2)C(=O)NCC#CC3=CC=C(C=C3)C(=O)NO

InChI

InChI=1S/C23H24N4O4/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28)

InChIKey

OHUCIUMMEAYVKS-UHFFFAOYSA-N

Compound name

5-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamoyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide

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]+	421.187026	208.4
[M+Na]+	443.168968	214.5
[M-H]-	419.172474	210.0
[M+NH4]+	438.213573	216.1
[M+K]+	459.142908	207.8
[M+H-H2O]+	403.177010	192.5
[M+HCOO]-	465.177951	223.4
[M+CH3COO]-	479.193601	233.5
[M+Na-2H]-	441.154416	206.9
[M]+	420.17920142	204.0
[M]-	420.18029858	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.187026

208.4

[M+Na]+

443.168968

214.5

[M-H]-

419.172474

210.0

[M+NH4]+

438.213573

216.1

[M+K]+

459.142908

207.8

[M+H-H2O]+

403.177010

192.5

[M+HCOO]-

465.177951

223.4

[M+CH3COO]-

479.193601

233.5

[M+Na-2H]-

441.154416

206.9

[M]+

420.17920142

204.0

[M]-

420.18029858

204.0

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

Cra-026440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe