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]+ 401.19588 194.0
[M+Na]+ 423.17782 201.2
[M-H]- 399.18132 199.6
[M+NH4]+ 418.22242 206.9
[M+K]+ 439.15176 199.2
[M+H-H2O]+ 383.18586 190.5
[M+HCOO]- 445.18680 201.5
[M+CH3COO]- 459.20245 220.5
[M+Na-2H]- 421.16327 196.1
[M]+ 400.18805 199.7
[M]- 400.18915 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.