CID 21115032

Ns00055630

Structural Information

Molecular Formula
C26H32F2O7
SMILES
C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)C)C)OC(=O)C)F)C)F
InChI
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(32)6-7-23(19,4)25(18,28)22(34-14(2)30)11-24(17,5)26(13,21(33)12-29)35-15(3)31/h6-7,9,13,17-18,20,22,29H,8,10-12H2,1-5H3/t13-,17-,18-,20-,22-,23-,24-,25-,26-/m0/s1
InChIKey
ZKQQXGDOFZSLEZ-OJAUEJGHSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.2116 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.218876 209.4
[M+Na]+ 517.200818 217.0
[M-H]- 493.204324 210.2
[M+NH4]+ 512.245423 228.5
[M+K]+ 533.174758 213.5
[M+H-H2O]+ 477.208860 204.2
[M+HCOO]- 539.209801 213.9
[M+CH3COO]- 553.225451 240.4
[M+Na-2H]- 515.186266 207.4
[M]+ 494.21105142 209.8
[M]- 494.21214858 209.8
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.