CID 171118660

12beta,20s,-trihydroxydammar-3,25-dione

Structural Information

Molecular Formula
C29H48O4
SMILES
CC(=O)CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)O)C)O
InChI
InChI=1S/C29H48O4/c1-18(30)9-8-13-29(7,33)19-10-15-28(6)24(19)20(31)17-22-26(4)14-12-23(32)25(2,3)21(26)11-16-27(22,28)5/h19-22,24,31,33H,8-17H2,1-7H3/t19-,20+,21-,22+,24-,26-,27+,28+,29-/m0/s1
InChIKey
ZLCNNRLOGZWAND-SSSMDOENSA-N
Compound name
(5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-oxoheptan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 214.7
[M+Na]+ 483.34448 218.5
[M-H]- 459.34798 215.1
[M+NH4]+ 478.38908 234.7
[M+K]+ 499.31842 212.8
[M+H-H2O]+ 443.35252 210.9
[M+HCOO]- 505.35346 215.4
[M+CH3COO]- 519.36911 235.9
[M+Na-2H]- 481.32993 212.6
[M]+ 460.35471 210.8
[M]- 460.35581 210.8
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.