CID 473111

Betulonal

Structural Information

Molecular Formula
C30H46O2
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C=O
InChI
InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
InChIKey
MHAVMNJPXLZEIG-CNRMHUMKSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

269
Patents

438.3498 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.35708 209.0
[M+Na]+ 461.33902 214.0
[M-H]- 437.34252 212.3
[M+NH4]+ 456.38362 233.3
[M+K]+ 477.31296 206.0
[M+H-H2O]+ 421.34706 200.5
[M+HCOO]- 483.34800 210.4
[M+CH3COO]- 497.36365 214.9
[M+Na-2H]- 459.32447 205.2
[M]+ 438.34925 201.2
[M]- 438.35035 201.2
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.