CID 171118732

(8r)-3beta,8-dihydroxypolypoda13e,17e,21-triene

Structural Information

Molecular Formula
C30H52O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CCC1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/C)/C)C
InChI
InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26?,27-,29-,30+/m0/s1
InChIKey
QGERZRKJXVVRQA-ZGNHMLCKSA-N
Compound name
(2R,4aR,6S,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.39673 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.40401 213.8
[M+Na]+ 467.38595 214.8
[M-H]- 443.38945 212.4
[M+NH4]+ 462.43055 229.2
[M+K]+ 483.35989 208.7
[M+H-H2O]+ 427.39399 209.9
[M+HCOO]- 489.39493 218.6
[M+CH3COO]- 503.41058 234.2
[M+Na-2H]- 465.37140 206.7
[M]+ 444.39618 210.5
[M]- 444.39728 210.5
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.