CID 490365

29-nor-20-oxolupeol

Structural Information

Molecular Formula
C29H48O2
SMILES
CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
InChI
InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1
InChIKey
RCXANGLYPFOYKX-XJJQXQETSA-N
Compound name
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.36542 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 209.1
[M+Na]+ 451.35464 213.7
[M-H]- 427.35814 211.3
[M+NH4]+ 446.39924 233.3
[M+K]+ 467.32858 206.2
[M+H-H2O]+ 411.36268 201.1
[M+HCOO]- 473.36362 208.9
[M+CH3COO]- 487.37927 214.6
[M+Na-2H]- 449.34009 205.3
[M]+ 428.36487 200.7
[M]- 428.36597 200.7
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.