PubChemLite - (2e,6e,9e)-10-[(2r)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-3,7-dimethyl-deca-2,6,9-trienoic acid (C20H32O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C(=O)O)/CC/C=C(\C)/C/C=C/[C@]1(CCC(O1)C(C)(C)O)C

InChI

InChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22)/b12-7+,15-8+,16-14+/t17?,20-/m0/s1

InChIKey

GNUKGZCDYOYXSD-IRZVHNRFSA-N

Compound name

(2E,6E,9E)-10-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-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]+	337.23735	185.9
[M+Na]+	359.21929	188.4
[M-H]-	335.22279	185.8
[M+NH4]+	354.26389	200.6
[M+K]+	375.19323	185.5
[M+H-H2O]+	319.22733	182.1
[M+HCOO]-	381.22827	197.8
[M+CH3COO]-	395.24392	206.5
[M+Na-2H]-	357.20474	182.9
[M]+	336.22952	185.6
[M]-	336.23062	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

185.9

[M+Na]+

359.21929

188.4

[M-H]-

335.22279

185.8

[M+NH4]+

354.26389

200.6

[M+K]+

375.19323

185.5

[M+H-H2O]+

319.22733

182.1

[M+HCOO]-

381.22827

197.8

[M+CH3COO]-

395.24392

206.5

[M+Na-2H]-

357.20474

182.9

[M]+

336.22952

185.6

[M]-

336.23062

185.6

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

(2e,6e,9e)-10-[(2r)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-3,7-dimethyl-deca-2,6,9-trienoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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