PubChemLite - (2e,10e,12e,16e,18e)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid (C32H46O6)

Structural Information

Molecular Formula

SMILES

CC1C=CC(=O)OC1/C=C/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/C(=O)O)/C)O)/C)/C

InChI

InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+

InChIKey

QECBVZBMGUAZDL-DLWOFZAMSA-N

Compound name

(2E,10E,12E,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid

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]+	527.33675	214.9
[M+Na]+	549.31869	229.0
[M-H]-	525.32219	221.0
[M+NH4]+	544.36329	230.1
[M+K]+	565.29263	227.8
[M+H-H2O]+	509.32673	224.9
[M+HCOO]-	571.32767	215.6
[M+CH3COO]-	585.34332	249.9
[M+Na-2H]-	547.30414	209.6
[M]+	526.32892	214.9
[M]-	526.33002	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.33675

214.9

[M+Na]+

549.31869

229.0

[M-H]-

525.32219

221.0

[M+NH4]+

544.36329

230.1

[M+K]+

565.29263

227.8

[M+H-H2O]+

509.32673

224.9

[M+HCOO]-

571.32767

215.6

[M+CH3COO]-

585.34332

249.9

[M+Na-2H]-

547.30414

209.6

[M]+

526.32892

214.9

[M]-

526.33002

214.9

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

(2e,10e,12e,16e,18e)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe