PubChemLite - Visomitin (C36H42O2P)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=CC1=O)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C

InChI

InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1

InChIKey

ZFUDULLGKXSPPH-UHFFFAOYSA-N

Compound name

10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

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]+	538.29952	250.6
[M+Na]+	560.28146	251.5
[M-H]-	536.28496	259.5
[M+NH4]+	555.32606	254.5
[M+K]+	576.25540	237.6
[M+H-H2O]+	520.28950	237.2
[M+HCOO]-	582.29044	271.0
[M+CH3COO]-	596.30609	246.5
[M+Na-2H]-	558.26691	245.8
[M]+	537.29169	251.1
[M]-	537.29279	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.29952

250.6

[M+Na]+

560.28146

251.5

[M-H]-

536.28496

259.5

[M+NH4]+

555.32606

254.5

[M+K]+

576.25540

237.6

[M+H-H2O]+

520.28950

237.2

[M+HCOO]-

582.29044

271.0

[M+CH3COO]-

596.30609

246.5

[M+Na-2H]-

558.26691

245.8

[M]+

537.29169

251.1

[M]-

537.29279

251.1

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

Visomitin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe