CID 92158

Lupenone

Structural Information

Molecular Formula
C30H48O
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
InChI
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
InChIKey
GRBHNQFQFHLCHO-BHMAJAPKSA-N
Compound name
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-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

58
References

404
Patents

424.3705 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 211.5
[M+Na]+ 447.35972 218.6
[M+NH4]+ 442.40432 227.6
[M+K]+ 463.33366 202.9
[M-H]- 423.36322 214.4
[M+Na-2H]- 445.34517 214.1
[M]+ 424.36995 214.1
[M]- 424.37105 214.1
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