CID 12301998

Bovogenin a

Structural Information

Molecular Formula
C24H32O5
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O
InChI
InChI=1S/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13-14,16-20,26,28H,3-4,6-12H2,1H3/t16-,17-,18+,19-,20+,22+,23+,24-/m0/s1
InChIKey
STSJQAAJJHGCMJ-XZOYFZSUSA-N
Compound name
(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

400.22498 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23226 196.4
[M+Na]+ 423.21420 205.4
[M+NH4]+ 418.25880 208.3
[M+K]+ 439.18814 195.2
[M-H]- 399.21770 200.4
[M+Na-2H]- 421.19965 199.7
[M]+ 400.22443 199.1
[M]- 400.22553 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe