CID 131752033

12beta-20-ursen-12-ol

Structural Information

Molecular Formula
C30H50O
SMILES
C[C@@H]1[C@H]2[C@H]3[C@@H](CC4[C@]5(CCCC(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)C)O
InChI
InChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h10,20-25,31H,9,11-18H2,1-8H3/t20-,21+,22?,23?,24-,25+,27+,28-,29+,30+/m0/s1
InChIKey
VBUWOXTVZDSTHP-HHCMUIRZSA-N
Compound name
(6aR,6aR,6bR,8aS,12R,12aS,13R,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.38617 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 211.7
[M+Na]+ 449.37539 221.0
[M+NH4]+ 444.41999 228.5
[M+K]+ 465.34933 203.0
[M-H]- 425.37889 216.0
[M+Na-2H]- 447.36084 216.0
[M]+ 426.38562 215.2
[M]- 426.38672 215.2
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

No patent data available for this compound.