CID 15038289

30-hydroxylup-20(29)-en-3-one

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@]12CC[C@H]([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(=C)CO
InChI
InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
InChIKey
ZUBZPUNHXGLZSQ-BHMAJAPKSA-N
Compound name
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

440.36542 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 211.7
[M+Na]+ 463.35464 216.1
[M-H]- 439.35814 213.7
[M+NH4]+ 458.39924 235.3
[M+K]+ 479.32858 207.9
[M+H-H2O]+ 423.36268 203.6
[M+HCOO]- 485.36362 211.3
[M+CH3COO]- 499.37927 216.8
[M+Na-2H]- 461.34009 207.5
[M]+ 440.36487 203.0
[M]- 440.36597 203.0
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.