CID 6475568

(7z)-lobohedleolide

Structural Information

Molecular Formula
C20H26O4
SMILES
C/C/1=C\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O
InChI
InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18-/m0/s1
InChIKey
SORYERHBQFTRIK-JMQTVVQQSA-N
Compound name
(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

330.1831 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 175.7
[M+Na]+ 353.17232 181.6
[M-H]- 329.17582 178.1
[M+NH4]+ 348.21692 188.0
[M+K]+ 369.14626 179.3
[M+H-H2O]+ 313.18036 174.3
[M+HCOO]- 375.18130 190.1
[M+CH3COO]- 389.19695 202.5
[M+Na-2H]- 351.15777 172.3
[M]+ 330.18255 170.6
[M]- 330.18365 170.6
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.