PubChemLite - 2-[(1s,3ar,5ar,9as,9br,11as)-1-(1,5-dimethylhex-4-enyl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol (C30H52O2)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3(C2CC[C@@]4([C@H]3CCCO4)C(C)(C)O)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)31)25(13-10-20-32-30)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

JNEHSZSTSJZRIW-KHBZNWMGSA-N

Compound name

2-[(1S,3aR,5aR,9aS,9bR,11aS)-3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-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]+	445.40401	216.1
[M+Na]+	467.38595	217.3
[M-H]-	443.38945	217.5
[M+NH4]+	462.43055	235.6
[M+K]+	483.35989	212.6
[M+H-H2O]+	427.39399	210.6
[M+HCOO]-	489.39493	215.8
[M+CH3COO]-	503.41058	233.9
[M+Na-2H]-	465.37140	213.4
[M]+	444.39618	210.3
[M]-	444.39728	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.40401

216.1

[M+Na]+

467.38595

217.3

[M-H]-

443.38945

217.5

[M+NH4]+

462.43055

235.6

[M+K]+

483.35989

212.6

[M+H-H2O]+

427.39399

210.6

[M+HCOO]-

489.39493

215.8

[M+CH3COO]-

503.41058

233.9

[M+Na-2H]-

465.37140

213.4

[M]+

444.39618

210.3

[M]-

444.39728

210.3

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

2-[(1s,3ar,5ar,9as,9br,11as)-1-(1,5-dimethylhex-4-enyl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe