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]+ 475.378176 218.6
[M+Na]+ 497.360118 221.3
[M-H]- 473.363624 217.4
[M+NH4]+ 492.404723 237.3
[M+K]+ 513.334058 215.6
[M+H-H2O]+ 457.368160 215.9
[M+HCOO]- 519.369101 216.5
[M+CH3COO]- 533.384751 237.6
[M+Na-2H]- 495.345566 214.9
[M]+ 474.37035142 212.8
[M]- 474.37144858 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.