PubChemLite - Arabidiol (C30H52O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC[C@](C)([C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)O)/C)C

InChI

InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1

InChIKey

KCSCTOANDBOIGV-ZFAZNOKVSA-N

Compound name

(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-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	217.3
[M+Na]+	467.38595	218.7
[M-H]-	443.38945	216.6
[M+NH4]+	462.43055	235.3
[M+K]+	483.35989	212.1
[M+H-H2O]+	427.39399	213.9
[M+HCOO]-	489.39493	220.1
[M+CH3COO]-	503.41058	233.0
[M+Na-2H]-	465.37140	211.9
[M]+	444.39618	212.7
[M]-	444.39728	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.40401

217.3

[M+Na]+

467.38595

218.7

[M-H]-

443.38945

216.6

[M+NH4]+

462.43055

235.3

[M+K]+

483.35989

212.1

[M+H-H2O]+

427.39399

213.9

[M+HCOO]-

489.39493

220.1

[M+CH3COO]-

503.41058

233.0

[M+Na-2H]-

465.37140

211.9

[M]+

444.39618

212.7

[M]-

444.39728

212.7

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

Arabidiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe