CID 102334

2802-19-9

Structural Information

Molecular Formula
C26H35F3O4
SMILES
CCOC1=CC2=C(C[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]4([C@H]3CC[C@@]4(C(=O)C)OC(=O)C)C)C(F)(F)F
InChI
InChI=1S/C26H35F3O4/c1-6-32-17-7-10-23(4)19-8-11-24(5)20(9-12-25(24,15(2)30)33-16(3)31)18(19)14-22(21(23)13-17)26(27,28)29/h13,18-20H,6-12,14H2,1-5H3/t18-,19+,20+,23-,24+,25+/m1/s1
InChIKey
RFRZNGJBWJIQCF-DAHGFBLPSA-N
Compound name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.24875 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25603 214.2
[M+Na]+ 491.23797 220.1
[M-H]- 467.24147 214.4
[M+NH4]+ 486.28257 233.1
[M+K]+ 507.21191 215.2
[M+H-H2O]+ 451.24601 206.3
[M+HCOO]- 513.24695 217.9
[M+CH3COO]- 527.26260 237.0
[M+Na-2H]- 489.22342 211.8
[M]+ 468.24820 210.4
[M]- 468.24930 210.4
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.