PubChemLite - Bdbm2293 (C28H31N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H31N5O2/c1-20(2)30-25-9-6-12-29-27(25)32-13-15-33(16-14-32)28(34)26-18-22-17-23(10-11-24(22)31-26)35-19-21-7-4-3-5-8-21/h3-12,17-18,20,30-31H,13-16,19H2,1-2H3

InChIKey

MHFNGMXQUXDWPA-UHFFFAOYSA-N

Compound name

(5-phenylmethoxy-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-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]+	470.25505	213.7
[M+Na]+	492.23699	217.0
[M-H]-	468.24049	220.0
[M+NH4]+	487.28159	216.6
[M+K]+	508.21093	209.0
[M+H-H2O]+	452.24503	200.0
[M+HCOO]-	514.24597	225.7
[M+CH3COO]-	528.26162	218.8
[M+Na-2H]-	490.22244	212.8
[M]+	469.24722	210.6
[M]-	469.24832	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.25505

213.7

[M+Na]+

492.23699

217.0

[M-H]-

468.24049

220.0

[M+NH4]+

487.28159

216.6

[M+K]+

508.21093

209.0

[M+H-H2O]+

452.24503

200.0

[M+HCOO]-

514.24597

225.7

[M+CH3COO]-

528.26162

218.8

[M+Na-2H]-

490.22244

212.8

[M]+

469.24722

210.6

[M]-

469.24832

210.6

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

Bdbm2293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe