PubChemLite - 10-[8-(4-carboxy-3-methylbuta-1,3-dienyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (C29H42O7)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC(C(O2)/C=C/C(=C/C(=O)O)/C)C)OC1C/C=C(\C)/C=C/C(C(C)/C=C/C(=O)O)O

InChI

InChI=1S/C29H42O7/c1-19(6-10-24(30)21(3)9-13-27(31)32)7-11-25-22(4)14-16-29(35-25)17-15-23(5)26(36-29)12-8-20(2)18-28(33)34/h6-10,12-13,18,21-26,30H,11,14-17H2,1-5H3,(H,31,32)(H,33,34)/b10-6+,12-8+,13-9+,19-7+,20-18+

InChIKey

ZUPXAYGYALHVSA-GRUORMGSSA-N

Compound name

(2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic 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]+	503.30034	224.9
[M+Na]+	525.28228	222.6
[M-H]-	501.28578	224.2
[M+NH4]+	520.32688	228.5
[M+K]+	541.25622	220.0
[M+H-H2O]+	485.29032	219.1
[M+HCOO]-	547.29126	225.9
[M+CH3COO]-	561.30691	238.7
[M+Na-2H]-	523.26773	214.2
[M]+	502.29251	220.2
[M]-	502.29361	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.30034

224.9

[M+Na]+

525.28228

222.6

[M-H]-

501.28578

224.2

[M+NH4]+

520.32688

228.5

[M+K]+

541.25622

220.0

[M+H-H2O]+

485.29032

219.1

[M+HCOO]-

547.29126

225.9

[M+CH3COO]-

561.30691

238.7

[M+Na-2H]-

523.26773

214.2

[M]+

502.29251

220.2

[M]-

502.29361

220.2

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

10-[8-(4-carboxy-3-methylbuta-1,3-dienyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe