PubChemLite - Vilangin (C35H52O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O

InChI

InChI=1S/C35H52O8/c1-3-5-7-9-11-13-15-17-19-21-24-28(36)32(40)26(33(41)29(24)37)23-27-34(42)30(38)25(31(39)35(27)43)22-20-18-16-14-12-10-8-6-4-2/h36,38,41,43H,3-23H2,1-2H3

InChIKey

SSBANIVTGNXXSJ-UHFFFAOYSA-N

Compound name

2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione

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]+	601.37348	248.9
[M+Na]+	623.35542	250.7
[M-H]-	599.35892	248.2
[M+NH4]+	618.40002	232.0
[M+K]+	639.32936	244.0
[M+H-H2O]+	583.36346	239.3
[M+HCOO]-	645.36440	254.8
[M+CH3COO]-	659.38005	262.5
[M+Na-2H]-	621.34087	237.0
[M]+	600.36565	257.6
[M]-	600.36675	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.37348

248.9

[M+Na]+

623.35542

250.7

[M-H]-

599.35892

248.2

[M+NH4]+

618.40002

232.0

[M+K]+

639.32936

244.0

[M+H-H2O]+

583.36346

239.3

[M+HCOO]-

645.36440

254.8

[M+CH3COO]-

659.38005

262.5

[M+Na-2H]-

621.34087

237.0

[M]+

600.36565

257.6

[M]-

600.36675

257.6

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

Vilangin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe