PubChemLite - Nsc681540 (C27H29N5O2)

Structural Information

Molecular Formula

SMILES

CCNC1=C(N=C(C=C1)C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC5=C(N4)C=CC(=C5)OC

InChI

InChI=1S/C27H29N5O2/c1-3-28-24-12-11-22(19-7-5-4-6-8-19)30-26(24)31-13-15-32(16-14-31)27(33)25-18-20-17-21(34-2)9-10-23(20)29-25/h4-12,17-18,28-29H,3,13-16H2,1-2H3

InChIKey

NWDCLWMUXJBJCB-UHFFFAOYSA-N

Compound name

[4-[3-(ethylamino)-6-phenylpyridin-2-yl]piperazin-1-yl]-(5-methoxy-1H-indol-2-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]+	456.23940	211.7
[M+Na]+	478.22134	216.8
[M-H]-	454.22484	218.4
[M+NH4]+	473.26594	215.6
[M+K]+	494.19528	208.3
[M+H-H2O]+	438.22938	198.1
[M+HCOO]-	500.23032	225.0
[M+CH3COO]-	514.24597	217.6
[M+Na-2H]-	476.20679	211.4
[M]+	455.23157	209.2
[M]-	455.23267	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.23940

211.7

[M+Na]+

478.22134

216.8

[M-H]-

454.22484

218.4

[M+NH4]+

473.26594

215.6

[M+K]+

494.19528

208.3

[M+H-H2O]+

438.22938

198.1

[M+HCOO]-

500.23032

225.0

[M+CH3COO]-

514.24597

217.6

[M+Na-2H]-

476.20679

211.4

[M]+

455.23157

209.2

[M]-

455.23267

209.2

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

Nsc681540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe