CID 11954352

Ciprocinonide

Structural Information

Molecular Formula
C28H34F2O7
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)C5CC5)C[C@@H](C6=CC(=O)C=C[C@@]63C)F)F)O
InChI
InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17-,19-,20-,22+,25-,26-,27-,28+/m0/s1
InChIKey
TZBDXWBBMOEVPI-XBQQDWOSSA-N
Compound name
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropanecarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

509
Patents

520.22723 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.234506 211.1
[M+Na]+ 543.216448 220.1
[M-H]- 519.219954 217.0
[M+NH4]+ 538.261053 225.6
[M+K]+ 559.190388 219.0
[M+H-H2O]+ 503.224490 207.8
[M+HCOO]- 565.225431 210.2
[M+CH3COO]- 579.241081 217.9
[M+Na-2H]- 541.201896 210.2
[M]+ 520.22668142 215.4
[M]- 520.22777858 215.4
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

patents stripe