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]+ 489.393846 222.6
[M+Na]+ 511.375788 226.2
[M-H]- 487.379294 222.7
[M+NH4]+ 506.420393 241.7
[M+K]+ 527.349728 220.5
[M+H-H2O]+ 471.383830 219.2
[M+HCOO]- 533.384771 222.1
[M+CH3COO]- 547.400421 240.5
[M+Na-2H]- 509.361236 222.6
[M]+ 488.38602142 219.6
[M]- 488.38711858 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.