CID 186017

Ns00047924

Structural Information

Molecular Formula
C22H30FO8P
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)COP(=O)(O)O)O)C)O)C)F
InChI
InChI=1S/C22H30FO8P/c1-11-6-14-13-8-16(23)15-7-12(24)4-5-20(15,2)19(13)17(25)9-21(14,3)22(11,27)18(26)10-31-32(28,29)30/h4-5,7,11,13-14,16-17,19,25,27H,6,8-10H2,1-3H3,(H2,28,29,30)/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
InChIKey
FXYRKQDIQLDRES-AFYJWTTESA-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] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.16623 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.173506 205.3
[M+Na]+ 495.155448 211.2
[M-H]- 471.158954 202.5
[M+NH4]+ 490.200053 221.8
[M+K]+ 511.129388 208.0
[M+H-H2O]+ 455.163490 199.7
[M+HCOO]- 517.164431 212.8
[M+CH3COO]- 531.180081 230.5
[M+Na-2H]- 493.140896 204.7
[M]+ 472.16568142 203.7
[M]- 472.16677858 203.7
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.