CID 12539

Acovenosigenin

Structural Information

Molecular Formula
C23H34O5
SMILES
C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C
InChI
InChI=1S/C23H34O5/c1-21-7-5-17-18(4-3-14-10-15(24)11-19(25)22(14,17)2)23(21,27)8-6-16(21)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17?,18?,19-,21-,22+,23+/m1/s1
InChIKey
CSKIDXJFNAYMTR-YTAKEYINSA-N
Compound name
3-[(1R,3R,5R,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.24063 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.24791 193.0
[M+Na]+ 413.22985 198.9
[M+NH4]+ 408.27445 204.6
[M+K]+ 429.20379 192.3
[M-H]- 389.23335 195.7
[M+Na-2H]- 411.21530 193.4
[M]+ 390.24008 194.7
[M]- 390.24118 194.7
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

patents stripe