CID 56951426

(1s,2s,4r,5r,12z,14s,15r,17s)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one

Structural Information

Molecular Formula
C18H26O3
SMILES
CC[C@@H]1[C@@H]2C[C@H]2[C@@H]3C[C@H]4[C@@H]([C@H]3/C=C\CCCCC(=O)O1)O4
InChI
InChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1
InChIKey
FIICQHIPIFWHRY-HFOVYDPPSA-N
Compound name
(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 164.0
[M+Na]+ 313.17742 170.6
[M-H]- 289.18092 169.3
[M+NH4]+ 308.22202 168.8
[M+K]+ 329.15136 171.5
[M+H-H2O]+ 273.18546 163.1
[M+HCOO]- 335.18640 173.9
[M+CH3COO]- 349.20205 172.0
[M+Na-2H]- 311.16287 164.7
[M]+ 290.18765 165.8
[M]- 290.18875 165.8
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.