CID 171118658

12beta, 20s,24r-trihydroxydammar-25-en-3-one

Structural Information

Molecular Formula
C30H50O4
SMILES
CC(=C)[C@@H](CC[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)O
InChI
InChI=1S/C30H50O4/c1-18(2)20(31)10-16-30(8,34)19-9-14-29(7)25(19)21(32)17-23-27(5)13-12-24(33)26(3,4)22(27)11-15-28(23,29)6/h19-23,25,31-32,34H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1
InChIKey
OXZPLXVDJQSTLO-GRKAWUNASA-N
Compound name
(5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-12-hydroxy-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

474.3709 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 218.6
[M+Na]+ 497.36012 221.3
[M-H]- 473.36362 217.4
[M+NH4]+ 492.40472 237.3
[M+K]+ 513.33406 215.6
[M+H-H2O]+ 457.36816 215.9
[M+HCOO]- 519.36910 216.5
[M+CH3COO]- 533.38475 237.6
[M+Na-2H]- 495.34557 214.9
[M]+ 474.37035 212.8
[M]- 474.37145 212.8
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.