CID 12308767

Bipindogenin

Structural Information

Molecular Formula
C23H34O6
SMILES
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O
InChI
InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1
InChIKey
HHMGMLUGGZMHCB-YOZMPFPMSA-N
Compound name
3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

406.23553 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24281 193.1
[M+Na]+ 429.22475 198.0
[M+NH4]+ 424.26935 205.1
[M+K]+ 445.19869 190.8
[M-H]- 405.22825 194.8
[M+Na-2H]- 427.21020 194.4
[M]+ 406.23498 194.5
[M]- 406.23608 194.5
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