CID 111331

7743-96-6

Structural Information

Molecular Formula
C30H43FO9
SMILES
CCOCCOCCOCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
InChI
InChI=1S/C30H43FO9/c1-5-37-10-11-38-12-13-39-18-26(35)40-17-25(34)30(36)19(2)14-23-22-7-6-20-15-21(32)8-9-27(20,3)29(22,31)24(33)16-28(23,30)4/h8-9,15,19,22-24,33,36H,5-7,10-14,16-18H2,1-4H3/t19-,22+,23+,24+,27+,28+,29+,30+/m1/s1
InChIKey
AXUFUYKLWKUANP-QMZFSIOOSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[2-(2-ethoxyethoxy)ethoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2891 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.296376 230.7
[M+Na]+ 589.278318 234.3
[M-H]- 565.281824 229.9
[M+NH4]+ 584.322923 245.5
[M+K]+ 605.252258 231.6
[M+H-H2O]+ 549.286360 225.1
[M+HCOO]- 611.287301 234.2
[M+CH3COO]- 625.302951 250.2
[M+Na-2H]- 587.263766 229.6
[M]+ 566.28855142 235.5
[M]- 566.28964858 235.5
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.