CID 25245907

Arabidiol

Structural Information

Molecular Formula
C30H52O2
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

compound 2d structure
3
Annotation Hits

5
References

5
Patents

444.39673 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.