CID 17829

Dtxsid00951083

Structural Information

Molecular Formula
C25H34O6
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C
InChI
InChI=1S/C25H34O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-20(23)12-21(27)24(3)18(7-9-25(19,24)29)15-10-22(28)30-13-15/h10,16-20,29H,4-9,11-13H2,1-3H3/t16-,17+,18-,19?,20?,23+,24+,25+/m1/s1
InChIKey
SZLQWLYPPPPWKF-GEVRZZSESA-N
Compound name
[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.23553 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.242806 202.2
[M+Na]+ 453.224748 207.0
[M-H]- 429.228254 208.7
[M+NH4]+ 448.269353 221.9
[M+K]+ 469.198688 203.1
[M+H-H2O]+ 413.232790 197.4
[M+HCOO]- 475.233731 207.9
[M+CH3COO]- 489.249381 226.4
[M+Na-2H]- 451.210196 198.8
[M]+ 430.23498142 198.3
[M]- 430.23607858 198.3
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.