CID 6475517

2,4-dimethyl-oct-2-enoic acid (1r,4s,4ar,6s)-4-[1-(diethoxy-phosphoryloxy)-methanoyl]-6-(1-formyl-vinyl)-4a-methyl-7-oxo-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-yl ester

Structural Information

Molecular Formula
C29H43O9P
SMILES
CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)OP(=O)(OCC)OCC
InChI
InChI=1S/C29H43O9P/c1-8-11-12-19(4)15-20(5)27(32)37-26-14-13-23(28(33)38-39(34,35-9-2)36-10-3)29(7)17-22(21(6)18-30)25(31)16-24(26)29/h15-16,18-19,22-23,26H,6,8-14,17H2,1-5,7H3/b20-15-/t19?,22-,23+,26+,29+/m0/s1
InChIKey
PYJCCAGXSBOWEO-KUYZMLLXSA-N
Compound name
diethoxyphosphoryl (1S,4R,7S,8aR)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.26447 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.27175 226.1
[M+Na]+ 589.25369 235.9
[M-H]- 565.25719 230.3
[M+NH4]+ 584.29829 241.4
[M+K]+ 605.22763 230.6
[M+H-H2O]+ 549.26173 219.7
[M+HCOO]- 611.26267 243.4
[M+CH3COO]- 625.27832 256.6
[M+Na-2H]- 587.23914 219.4
[M]+ 566.26392 226.9
[M]- 566.26502 226.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.