PubChemLite - 1,2-dioxolane-3-acetic acid, 3,5-dimethyl-5-[(9e,11e)-2-methyl-12-phenyl-9,11-dodecadienyl]-, (3s,5r)- (C26H38O4)

Structural Information

Molecular Formula

SMILES

CC(CCCCCC/C=C/C=C/C1=CC=CC=C1)C[C@@]2(C[C@@](OO2)(C)CC(=O)O)C

InChI

InChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h7,9-10,12-14,16-18,22H,4-6,8,11,15,19-21H2,1-3H3,(H,27,28)/b9-7+,16-12+/t22?,25-,26-/m1/s1

InChIKey

GBVSDTSXHOBZRG-FBZPKTMMSA-N

Compound name

2-[(3S,5R)-3,5-dimethyl-5-[(9E,11E)-2-methyl-12-phenyldodeca-9,11-dienyl]dioxolan-3-yl]acetic 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]+	415.28428	207.5
[M+Na]+	437.26622	209.6
[M-H]-	413.26972	211.9
[M+NH4]+	432.31082	219.9
[M+K]+	453.24016	206.6
[M+H-H2O]+	397.27426	201.1
[M+HCOO]-	459.27520	221.7
[M+CH3COO]-	473.29085	222.5
[M+Na-2H]-	435.25167	205.7
[M]+	414.27645	211.4
[M]-	414.27755	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.28428

207.5

[M+Na]+

437.26622

209.6

[M-H]-

413.26972

211.9

[M+NH4]+

432.31082

219.9

[M+K]+

453.24016

206.6

[M+H-H2O]+

397.27426

201.1

[M+HCOO]-

459.27520

221.7

[M+CH3COO]-

473.29085

222.5

[M+Na-2H]-

435.25167

205.7

[M]+

414.27645

211.4

[M]-

414.27755

211.4

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

1,2-dioxolane-3-acetic acid, 3,5-dimethyl-5-[(9e,11e)-2-methyl-12-phenyl-9,11-dodecadienyl]-, (3s,5r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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