CID 88761188

65535-29-7

Structural Information

Molecular Formula
C27H35FO5
SMILES
CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@H]3[C@@]4([C@H]2C[C@@H](C5=CC(=O)C=C[C@@]54C)F)O3)C)C
InChI
InChI=1S/C27H35FO5/c1-5-6-7-23(31)32-14-21(30)24-15(2)10-17-18-12-20(28)19-11-16(29)8-9-26(19,4)27(18)22(33-27)13-25(17,24)3/h8-9,11,15,17-18,20,22,24H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27-/m1/s1
InChIKey
IMGVAKDMYGZDPE-STIKPJPCSA-N
Compound name
[2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

458.24686 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.25414 208.7
[M+Na]+ 481.23608 216.1
[M-H]- 457.23958 213.9
[M+NH4]+ 476.28068 222.2
[M+K]+ 497.21002 212.8
[M+H-H2O]+ 441.24412 202.7
[M+HCOO]- 503.24506 213.3
[M+CH3COO]- 517.26071 238.7
[M+Na-2H]- 479.22153 206.9
[M]+ 458.24631 213.6
[M]- 458.24741 213.6
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

patents stripe