CID 102515109

(2e,4e,6z)-8-oxo-8-[(1s,2r,11r)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]oxyocta-2,4,6-trienoic acid

Structural Information

Molecular Formula
C23H28O6
SMILES
CC1=CC2[C@](CC1)([C@]3([C@@H](CC(C34CO4)O2)OC(=O)/C=C\C=C\C=C\C(=O)O)C)C
InChI
InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/b5-4+,8-6+,9-7-/t16?,17-,18?,21+,22-,23?/m1/s1
InChIKey
FVRDNLIUSWSBCT-XJEZVPKESA-N
Compound name
(2E,4E,6Z)-8-oxo-8-[(1S,2R,11R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]oxyocta-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

400.1886 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.195876 194.0
[M+Na]+ 423.177818 201.2
[M-H]- 399.181324 199.6
[M+NH4]+ 418.222423 206.9
[M+K]+ 439.151758 199.2
[M+H-H2O]+ 383.185860 190.5
[M+HCOO]- 445.186801 201.5
[M+CH3COO]- 459.202451 220.5
[M+Na-2H]- 421.163266 196.1
[M]+ 400.18805142 199.7
[M]- 400.18914858 199.7
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.