PubChemLite - Isotrinervidiol (C20H32O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC/C=C(\[C@@H]2CC[C@]3([C@@H]2C(=C(CC1)[C@H]([C@@H]3O)O)C)C)/C

InChI

InChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h7,12,15,17-19,21-22H,5-6,8-11H2,1-4H3/b13-7-/t12-,15-,17+,18+,19-,20-/m0/s1

InChIKey

FXMHPHRSFCOEHI-ZLBDFBLOSA-N

Compound name

(1R,2Z,6S,10R,11R,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-diene-10,11-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]+	305.24751	176.8
[M+Na]+	327.22945	182.8
[M-H]-	303.23295	174.8
[M+NH4]+	322.27405	195.5
[M+K]+	343.20339	178.4
[M+H-H2O]+	287.23749	175.9
[M+HCOO]-	349.23843	186.8
[M+CH3COO]-	363.25408	202.1
[M+Na-2H]-	325.21490	174.8
[M]+	304.23968	171.3
[M]-	304.24078	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.24751

176.8

[M+Na]+

327.22945

182.8

[M-H]-

303.23295

174.8

[M+NH4]+

322.27405

195.5

[M+K]+

343.20339

178.4

[M+H-H2O]+

287.23749

175.9

[M+HCOO]-

349.23843

186.8

[M+CH3COO]-

363.25408

202.1

[M+Na-2H]-

325.21490

174.8

[M]+

304.23968

171.3

[M]-

304.24078

171.3

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

Isotrinervidiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe