PubChemLite - 4,5-.alpha-epoxyhelianol (C30H52O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CCC4([C@H]3CCCO)C(O4)(C)C)C)C)C

InChI

InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)23-14-16-29(8)24-15-17-30(26(4,5)32-30)25(13-10-20-31)27(24,6)18-19-28(23,29)7/h11,22-25,31H,9-10,12-20H2,1-8H3/t22-,23-,24-,25-,27+,28-,29+,30?/m0/s1

InChIKey

AYKJELVQNBIBDG-AWPBCOIRSA-N

Compound name

3-[(3S,3aS,5aR,6S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-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]+	445.40401	208.2
[M+Na]+	467.38595	213.3
[M-H]-	443.38945	212.7
[M+NH4]+	462.43055	224.6
[M+K]+	483.35989	211.2
[M+H-H2O]+	427.39399	205.4
[M+HCOO]-	489.39493	211.1
[M+CH3COO]-	503.41058	235.5
[M+Na-2H]-	465.37140	205.8
[M]+	444.39618	210.8
[M]-	444.39728	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.40401

208.2

[M+Na]+

467.38595

213.3

[M-H]-

443.38945

212.7

[M+NH4]+

462.43055

224.6

[M+K]+

483.35989

211.2

[M+H-H2O]+

427.39399

205.4

[M+HCOO]-

489.39493

211.1

[M+CH3COO]-

503.41058

235.5

[M+Na-2H]-

465.37140

205.8

[M]+

444.39618

210.8

[M]-

444.39728

210.8

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

4,5-.alpha-epoxyhelianol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe