PubChemLite - 148672-13-3 (C29H31N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C

InChI

InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)

InChIKey

YDBCEBYHYKAFRX-UHFFFAOYSA-N

Compound name

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

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]+	498.24996	225.5
[M+Na]+	520.23190	241.2
[M+NH4]+	515.27650	230.4
[M+K]+	536.20584	235.3
[M-H]-	496.23540	234.9
[M+Na-2H]-	518.21735	234.5
[M]+	497.24213	230.5
[M]-	497.24323	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.24996

225.5

[M+Na]+

520.23190

241.2

[M+NH4]+

515.27650

230.4

[M+K]+

536.20584

235.3

[M-H]-

496.23540

234.9

[M+Na-2H]-

518.21735

234.5

[M]+

497.24213

230.5

[M]-

497.24323

230.5

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

148672-13-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe