CID 467411

Dihydrobetulonic acid

Structural Information

Molecular Formula
C30H48O3
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)O
InChI
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-22,24H,8-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1
InChIKey
OUAPNSVTUJNUMW-SVAFSPIFSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

27
Patents

456.36035 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 214.0
[M+Na]+ 479.34957 218.0
[M-H]- 455.35307 215.8
[M+NH4]+ 474.39417 236.9
[M+K]+ 495.32351 211.3
[M+H-H2O]+ 439.35761 206.9
[M+HCOO]- 501.35855 212.7
[M+CH3COO]- 515.37420 237.7
[M+Na-2H]- 477.33502 209.5
[M]+ 456.35980 206.4
[M]- 456.36090 206.4
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.