CID 171118659

12beta, 20s,-trihydroxydammar-23-en-3,25-dione

Structural Information

Molecular Formula
C29H46O4
SMILES
CC(=O)/C=C/C[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/C29H46O4/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/h8-9,19-22,24,31,33H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22+,24-,26-,27+,28+,29-/m0/s1
InChIKey
BMIMOWADDLDWRE-DNYNESNBSA-N
Compound name
(5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(E,2S)-2-hydroxy-6-oxohept-4-en-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

458.3396 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 213.4
[M+Na]+ 481.32882 217.6
[M-H]- 457.33232 213.9
[M+NH4]+ 476.37342 233.5
[M+K]+ 497.30276 211.4
[M+H-H2O]+ 441.33686 209.8
[M+HCOO]- 503.33780 214.4
[M+CH3COO]- 517.35345 234.6
[M+Na-2H]- 479.31427 211.5
[M]+ 458.33905 208.8
[M]- 458.34015 208.8
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.