CID 20841599

382-66-1

Structural Information

Molecular Formula
C22H29FO7S
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)COS(=O)(=O)C)O)CCC4=CC(=O)C=C[C@@]43C)F)O
InChI
InChI=1S/C22H29FO7S/c1-19-8-6-14(24)10-13(19)4-5-16-15-7-9-21(27,18(26)12-30-31(3,28)29)20(15,2)11-17(25)22(16,19)23/h6,8,10,15-17,25,27H,4-5,7,9,11-12H2,1-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey
KAJUOVVZFKDIDI-SBTDHBFYSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1618 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.169076 199.5
[M+Na]+ 479.151018 206.3
[M-H]- 455.154524 199.4
[M+NH4]+ 474.195623 219.5
[M+K]+ 495.124958 202.7
[M+H-H2O]+ 439.159060 196.3
[M+HCOO]- 501.160001 200.7
[M+CH3COO]- 515.175651 225.1
[M+Na-2H]- 477.136466 204.9
[M]+ 456.16125142 201.6
[M]- 456.16234858 201.6
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.