CID 15942715

Fluocortin butyl

Structural Information

Molecular Formula
C26H35FO5
SMILES
CCCCOC(=O)C(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)F)O)C)C
InChI
InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1
InChIKey
XWTIDFOGTCVGQB-FHIVUSPVSA-N
Compound name
butyl 2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

11499
Patents

446.24686 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.25414 207.7
[M+Na]+ 469.23608 213.0
[M-H]- 445.23958 209.3
[M+NH4]+ 464.28068 225.1
[M+K]+ 485.21002 207.8
[M+H-H2O]+ 429.24412 201.5
[M+HCOO]- 491.24506 213.8
[M+CH3COO]- 505.26071 234.5
[M+Na-2H]- 467.22153 202.8
[M]+ 446.24631 206.0
[M]- 446.24741 206.0
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.