PubChemLite - Isohelianol (C30H52O)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2CCC(=C(C)C)C3CCCO)C)C)C

InChI

InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3

InChIKey

PDGUDHUKTNJAMM-UHFFFAOYSA-N

Compound name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol

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]+	429.40910	214.5
[M+Na]+	451.39104	215.7
[M-H]-	427.39454	215.0
[M+NH4]+	446.43564	233.7
[M+K]+	467.36498	208.9
[M+H-H2O]+	411.39908	209.8
[M+HCOO]-	473.40002	219.1
[M+CH3COO]-	487.41567	233.7
[M+Na-2H]-	449.37649	206.3
[M]+	428.40127	209.7
[M]-	428.40237	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

214.5

[M+Na]+

451.39104

215.7

[M-H]-

427.39454

215.0

[M+NH4]+

446.43564

233.7

[M+K]+

467.36498

208.9

[M+H-H2O]+

411.39908

209.8

[M+HCOO]-

473.40002

219.1

[M+CH3COO]-

487.41567

233.7

[M+Na-2H]-

449.37649

206.3

[M]+

428.40127

209.7

[M]-

428.40237

209.7

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

Isohelianol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe