PubChemLite - Ambrein (C30H52O)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]3C(=C)CCCC3(C)C

InChI

InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1

InChIKey

BIADSXOKHZFLSN-RMCJHQKMSA-N

Compound name

(1R,2R,4aS,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-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	211.8
[M+Na]+	451.39104	219.6
[M+NH4]+	446.43564	224.6
[M+K]+	467.36498	203.9
[M-H]-	427.39454	215.2
[M+Na-2H]-	449.37649	217.3
[M]+	428.40127	214.4
[M]-	428.40237	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

211.8

[M+Na]+

451.39104

219.6

[M+NH4]+

446.43564

224.6

[M+K]+

467.36498

203.9

[M-H]-

427.39454

215.2

[M+Na-2H]-

449.37649

217.3

[M]+

428.40127

214.4

[M]-

428.40237

214.4

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

Ambrein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe