CID 100616602

Ustusal f

Structural Information

Molecular Formula
C23H28O7
SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=C/C(=O)O)(C)C
InChI
InChI=1S/C23H28O7/c1-21(2)11-8-12-22(3)19(21)16(13-15-14-29-20(27)23(15,22)28)30-18(26)10-7-5-4-6-9-17(24)25/h4-7,9-10,13,16,19,28H,8,11-12,14H2,1-3H3,(H,24,25)/b5-4+,9-6+,10-7+/t16-,19+,22+,23+/m1/s1
InChIKey
GJXCTYKNVWKUHV-PYOXOKMOSA-N
Compound name
(2E,4E,6E)-8-[[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl]oxy]-8-oxoocta-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1835 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19078 195.1
[M+Na]+ 439.17272 200.7
[M-H]- 415.17622 196.8
[M+NH4]+ 434.21732 212.4
[M+K]+ 455.14666 196.9
[M+H-H2O]+ 399.18076 191.9
[M+HCOO]- 461.18170 204.1
[M+CH3COO]- 475.19735 219.2
[M+Na-2H]- 437.15817 195.6
[M]+ 416.18295 195.6
[M]- 416.18405 195.6
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.