CID 21117760

1926-93-8

Structural Information

Molecular Formula
C27H37FO6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)C)F
InChI
InChI=1S/C27H37FO6/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-25(18,5)22(16)20(30)12-26(17,6)27(14,33)21(31)13-34-23(32)24(2,3)4/h7-8,10,14,16-17,19-20,22,30,33H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,22-,25+,26+,27+/m1/s1
InChIKey
BHXGVYISZWSEJE-ROLYQIAQSA-N
Compound name
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.25742 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.264696 212.5
[M+Na]+ 499.246638 218.4
[M-H]- 475.250144 213.0
[M+NH4]+ 494.291243 230.1
[M+K]+ 515.220578 214.3
[M+H-H2O]+ 459.254680 208.4
[M+HCOO]- 521.255621 215.3
[M+CH3COO]- 535.271271 237.0
[M+Na-2H]- 497.232086 210.8
[M]+ 476.25687142 211.2
[M]- 476.25796858 211.2
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.