CID 258413

Pachygenin-3-acetate

Structural Information

Molecular Formula
C25H32O6
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC=C2C1)O)C5=CC(=O)OC5)C)C=O
InChI
InChI=1S/C25H32O6/c1-15(27)31-18-5-9-24(14-26)17(12-18)3-4-21-20(24)6-8-23(2)19(7-10-25(21,23)29)16-11-22(28)30-13-16/h3,11,14,18-21,29H,4-10,12-13H2,1-2H3/t18-,19+,20-,21+,23+,24+,25-/m0/s1
InChIKey
YXVAJWQGXKVWEN-PNALVPCQSA-N
Compound name
[(3S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.21988 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.227156 202.0
[M+Na]+ 451.209098 206.9
[M-H]- 427.212604 208.7
[M+NH4]+ 446.253703 221.6
[M+K]+ 467.183038 202.9
[M+H-H2O]+ 411.217140 196.6
[M+HCOO]- 473.218081 209.3
[M+CH3COO]- 487.233731 209.8
[M+Na-2H]- 449.194546 199.9
[M]+ 428.21933142 199.1
[M]- 428.22042858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.