16-dehydroxyvinigrol (C20H34O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]([C@@H]2C=C([C@H]([C@@H]3[C@H]1CC[C@H]([C@]23O)C)O)C)C(C)C

InChI

InChI=1S/C20H34O2/c1-11(2)15-8-6-12(3)16-9-7-14(5)20(22)17(15)10-13(4)19(21)18(16)20/h10-12,14-19,21-22H,6-9H2,1-5H3/t12-,14-,15-,16+,17+,18+,19-,20+/m1/s1

InChIKey

LQFWRRDOFNZXCY-AHDVCNRSSA-N

Compound name

(1S,2R,5S,6R,9R,10R,13S,14S)-2,6,12-trimethyl-9-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol

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]+	307.263176	185.0
[M+Na]+	329.245118	188.7
[M-H]-	305.248624	185.3
[M+NH4]+	324.289723	193.2
[M+K]+	345.219058	187.4
[M+H-H2O]+	289.253160	181.1
[M+HCOO]-	351.254101	188.0
[M+CH3COO]-	365.269751	233.9
[M+Na-2H]-	327.230566	180.2
[M]+	306.25535142	182.4
[M]-	306.25644858	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.263176

185.0

[M+Na]+

329.245118

188.7

[M-H]-

305.248624

185.3

[M+NH4]+

324.289723

193.2

[M+K]+

345.219058

187.4

[M+H-H2O]+

289.253160

181.1

[M+HCOO]-

351.254101

188.0

[M+CH3COO]-

365.269751

233.9

[M+Na-2H]-

327.230566

180.2

[M]+

306.25535142

182.4

[M]-

306.25644858

182.4

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

16-dehydroxyvinigrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe