PubChemLite - Trimethyl(vinyl)[?]pentol (C20H30O6)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C[C@H]([C@]2(C(=C1)C([C@]3([C@@]4(C2(CCCC4(C)C)CO3)O)O)O)O)O)C=C

InChI

InChI=1S/C20H30O6/c1-5-16(4)9-12-14(22)19(24)20(25)15(2,3)7-6-8-17(20,11-26-19)18(12,23)13(21)10-16/h5,9,13-14,21-25H,1,6-8,10-11H2,2-4H3/t13-,14?,16-,17?,18+,19+,20-/m1/s1

InChIKey

NKAJJQQELXJQCL-KFOOOSROSA-N

Compound name

(2R,3R,5R,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-2,3,8,9,10-pentol

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]+	367.21150	182.2
[M+Na]+	389.19344	191.2
[M-H]-	365.19694	182.7
[M+NH4]+	384.23804	206.4
[M+K]+	405.16738	186.9
[M+H-H2O]+	349.20148	179.7
[M+HCOO]-	411.20242	186.0
[M+CH3COO]-	425.21807	207.6
[M+Na-2H]-	387.17889	188.6
[M]+	366.20367	180.3
[M]-	366.20477	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.21150

182.2

[M+Na]+

389.19344

191.2

[M-H]-

365.19694

182.7

[M+NH4]+

384.23804

206.4

[M+K]+

405.16738

186.9

[M+H-H2O]+

349.20148

179.7

[M+HCOO]-

411.20242

186.0

[M+CH3COO]-

425.21807

207.6

[M+Na-2H]-

387.17889

188.6

[M]+

366.20367

180.3

[M]-

366.20477

180.3

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

Trimethyl(vinyl)[?]pentol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe