PubChemLite - Xr9051 (C39H38N4O5)

Structural Information

Molecular Formula

SMILES

CN1/C(=C\C2=CC=CC=C2)/C(=O)N/C(=C\C3=CC(=CC=C3)C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)OC)OC)/C1=O

InChI

InChI=1S/C39H38N4O5/c1-42-34(22-27-8-5-4-6-9-27)38(45)41-33(39(42)46)21-28-10-7-11-30(20-28)37(44)40-32-14-12-26(13-15-32)16-18-43-19-17-29-23-35(47-2)36(48-3)24-31(29)25-43/h4-15,20-24H,16-19,25H2,1-3H3,(H,40,44)(H,41,45)/b33-21-,34-22-

InChIKey

RTIZZWMBGKGLFO-YWQXDYITSA-N

Compound name

3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]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]+	643.29152	262.5
[M+Na]+	665.27346	266.2
[M-H]-	641.27696	272.2
[M+NH4]+	660.31806	257.3
[M+K]+	681.24740	257.0
[M+H-H2O]+	625.28150	244.9
[M+HCOO]-	687.28244	273.0
[M+CH3COO]-	701.29809	264.4
[M+Na-2H]-	663.25891	258.7
[M]+	642.28369	261.4
[M]-	642.28479	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.29152

262.5

[M+Na]+

665.27346

266.2

[M-H]-

641.27696

272.2

[M+NH4]+

660.31806

257.3

[M+K]+

681.24740

257.0

[M+H-H2O]+

625.28150

244.9

[M+HCOO]-

687.28244

273.0

[M+CH3COO]-

701.29809

264.4

[M+Na-2H]-

663.25891

258.7

[M]+

642.28369

261.4

[M]-

642.28479

261.4

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

Xr9051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe