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

3
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

patents stripe