CID 73333014

(2r,4z)-2-[(1e,3s,4s,6z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2h-oxonin-9-one

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC/C=C\C[C@@H]([C@H](/C=C/[C@H]1C/C=C\CCCC(=O)O1)OC)O
InChI
InChI=1S/C21H34O4/c1-3-4-5-6-7-11-14-19(22)20(24-2)17-16-18-13-10-8-9-12-15-21(23)25-18/h7-8,10-11,16-20,22H,3-6,9,12-15H2,1-2H3/b10-8-,11-7-,17-16+/t18-,19+,20+/m1/s1
InChIKey
NGVOPKDYDKTASH-KMRPYSECSA-N
Compound name
(2R,4Z)-2-[(1E,3S,4S,6Z)-4-hydroxy-3-methoxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 195.9
[M+Na]+ 373.23492 197.2
[M-H]- 349.23842 195.6
[M+NH4]+ 368.27952 195.8
[M+K]+ 389.20886 195.2
[M+H-H2O]+ 333.24296 187.0
[M+HCOO]- 395.24390 196.5
[M+CH3COO]- 409.25955 197.1
[M+Na-2H]- 371.22037 197.9
[M]+ 350.24515 196.0
[M]- 350.24625 196.0
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.