CID 73603981

(z,6r)-9-[(3s,3ar,5ar,9as)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]-2,6-dimethyl-7-oxo-non-2-enoic acid

Structural Information

Molecular Formula
C28H40O5
SMILES
C[C@H](CC/C=C(/C)\C(=O)O)C(=O)CC[C@]1([C@@H]2CC[C@@H]3[C@@](C2=CC1=O)(CCC(=O)C3(C)C)C)C
InChI
InChI=1S/C28H40O5/c1-17(8-7-9-18(2)25(32)33)21(29)12-14-28(6)19-10-11-22-26(3,4)23(30)13-15-27(22,5)20(19)16-24(28)31/h9,16-17,19,22H,7-8,10-15H2,1-6H3,(H,32,33)/b18-9-/t17-,19-,22+,27-,28+/m1/s1
InChIKey
ZPEYCRDVLYEXNI-OSNCFQLISA-N
Compound name
(Z,6R)-9-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]-2,6-dimethyl-7-oxonon-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.28757 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29485 208.7
[M+Na]+ 479.27679 212.5
[M-H]- 455.28029 210.3
[M+NH4]+ 474.32139 226.4
[M+K]+ 495.25073 208.0
[M+H-H2O]+ 439.28483 205.6
[M+HCOO]- 501.28577 215.7
[M+CH3COO]- 515.30142 236.6
[M+Na-2H]- 477.26224 203.0
[M]+ 456.28702 208.8
[M]- 456.28812 208.8
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.