PubChemLite - Bdbm1946 (C29H41N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N(C)C2CCN(CC2)C(=O)C3=CC4=C(N3)C=C(C=C4)OCCOCCOCCO

InChI

InChI=1S/C29H41N5O5/c1-21(2)31-25-5-4-10-30-28(25)33(3)23-8-11-34(12-9-23)29(36)27-19-22-6-7-24(20-26(22)32-27)39-18-17-38-16-15-37-14-13-35/h4-7,10,19-21,23,31-32,35H,8-9,11-18H2,1-3H3

InChIKey

MAHKICLCUFADJL-UHFFFAOYSA-N

Compound name

[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-2-yl]-[4-[methyl-[3-(propan-2-ylamino)pyridin-2-yl]amino]piperidin-1-yl]methanone

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]+	540.31808	227.8
[M+Na]+	562.30002	227.2
[M-H]-	538.30352	231.7
[M+NH4]+	557.34462	229.2
[M+K]+	578.27396	223.5
[M+H-H2O]+	522.30806	215.2
[M+HCOO]-	584.30900	240.4
[M+CH3COO]-	598.32465	252.7
[M+Na-2H]-	560.28547	225.1
[M]+	539.31025	230.2
[M]-	539.31135	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.31808

227.8

[M+Na]+

562.30002

227.2

[M-H]-

538.30352

231.7

[M+NH4]+

557.34462

229.2

[M+K]+

578.27396

223.5

[M+H-H2O]+

522.30806

215.2

[M+HCOO]-

584.30900

240.4

[M+CH3COO]-

598.32465

252.7

[M+Na-2H]-

560.28547

225.1

[M]+

539.31025

230.2

[M]-

539.31135

230.2

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

Bdbm1946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe