CID 3036239

3797-62-4

Structural Information

Molecular Formula
C24H33FO7
SMILES
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O)O
InChI
InChI=1S/C24H33FO7/c1-4-20(30)32-12-19(29)24(31)17(27)10-16-15-6-5-13-9-14(26)7-8-21(13,2)23(15,25)18(28)11-22(16,24)3/h9,15-18,27-28,31H,4-8,10-12H2,1-3H3/t15-,16-,17+,18-,21-,22-,23?,24-/m0/s1
InChIKey
UKUCKBKKOVCOJJ-KFDFKENLSA-N
Compound name
[2-[(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.22104 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.22832 204.5
[M+Na]+ 475.21026 210.3
[M-H]- 451.21376 203.5
[M+NH4]+ 470.25486 223.8
[M+K]+ 491.18420 206.0
[M+H-H2O]+ 435.21830 200.4
[M+HCOO]- 497.21924 207.0
[M+CH3COO]- 511.23489 227.7
[M+Na-2H]- 473.19571 203.6
[M]+ 452.22049 201.5
[M]- 452.22159 201.5
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.