CID 171118657

25-o-methyl-12beta, 20s-dihydroxydammar-23-en-3-one

Structural Information

Molecular Formula
C31H52O4
SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OC)O)C)O)C)(C)C
InChI
InChI=1S/C31H52O4/c1-26(2,35-9)14-10-15-31(8,34)20-11-17-30(7)25(20)21(32)19-23-28(5)16-13-24(33)27(3,4)22(28)12-18-29(23,30)6/h10,14,20-23,25,32,34H,11-13,15-19H2,1-9H3/b14-10+/t20-,21+,22-,23+,25-,28-,29+,30+,31-/m0/s1
InChIKey
SKEWJCVODSNRJK-LIAFLOLMSA-N
Compound name
(5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-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

488.38657 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.39385 222.6
[M+Na]+ 511.37579 226.2
[M-H]- 487.37929 222.7
[M+NH4]+ 506.42039 241.7
[M+K]+ 527.34973 220.5
[M+H-H2O]+ 471.38383 219.2
[M+HCOO]- 533.38477 222.1
[M+CH3COO]- 547.40042 240.5
[M+Na-2H]- 509.36124 222.6
[M]+ 488.38602 219.6
[M]- 488.38712 219.6
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.