PubChemLite - V4k47g99tl (C37H50N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C37H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-42-31-25-23-30(24-26-31)35-33-32(36(40)39-35)34(38-37(33)41)29-21-19-28(2)20-22-29/h19-26,39-40H,3-18,27H2,1-2H3

InChIKey

AAJMUDGEOHKHLP-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(4-methylphenyl)-1-(4-octadecoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one

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]+	571.38942	251.1
[M+Na]+	593.37136	253.5
[M-H]-	569.37486	255.1
[M+NH4]+	588.41596	255.6
[M+K]+	609.34530	243.7
[M+H-H2O]+	553.37940	239.6
[M+HCOO]-	615.38034	264.9
[M+CH3COO]-	629.39599	255.0
[M+Na-2H]-	591.35681	241.7
[M]+	570.38159	258.4
[M]-	570.38269	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.38942

251.1

[M+Na]+

593.37136

253.5

[M-H]-

569.37486

255.1

[M+NH4]+

588.41596

255.6

[M+K]+

609.34530

243.7

[M+H-H2O]+

553.37940

239.6

[M+HCOO]-

615.38034

264.9

[M+CH3COO]-

629.39599

255.0

[M+Na-2H]-

591.35681

241.7

[M]+

570.38159

258.4

[M]-

570.38269

258.4

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

V4k47g99tl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe