CID 258413

15571-07-0

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]+ 429.22716 202.0
[M+Na]+ 451.20910 206.9
[M-H]- 427.21260 208.7
[M+NH4]+ 446.25370 221.6
[M+K]+ 467.18304 202.9
[M+H-H2O]+ 411.21714 196.6
[M+HCOO]- 473.21808 209.3
[M+CH3COO]- 487.23373 209.8
[M+Na-2H]- 449.19455 199.9
[M]+ 428.21933 199.1
[M]- 428.22043 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.