CID 12302049

12-ursene-3b,16b-diol

Structural Information

Molecular Formula
C30H50O2
SMILES
CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C
InChI
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3
InChIKey
VJFLMYRRJUWADI-UHFFFAOYSA-N
Compound name
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

169
Patents

442.38107 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 210.6
[M+Na]+ 465.37029 216.1
[M-H]- 441.37379 212.0
[M+NH4]+ 460.41489 232.5
[M+K]+ 481.34423 209.2
[M+H-H2O]+ 425.37833 201.1
[M+HCOO]- 487.37927 208.6
[M+CH3COO]- 501.39492 215.7
[M+Na-2H]- 463.35574 208.8
[M]+ 442.38052 202.4
[M]- 442.38162 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe