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]+ 469.256026 214.2
[M+Na]+ 491.237968 220.1
[M-H]- 467.241474 214.4
[M+NH4]+ 486.282573 233.1
[M+K]+ 507.211908 215.2
[M+H-H2O]+ 451.246010 206.3
[M+HCOO]- 513.246951 217.9
[M+CH3COO]- 527.262601 237.0
[M+Na-2H]- 489.223416 211.8
[M]+ 468.24820142 210.4
[M]- 468.24929858 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.