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]+ 351.252976 195.9
[M+Na]+ 373.234918 197.2
[M-H]- 349.238424 195.6
[M+NH4]+ 368.279523 195.8
[M+K]+ 389.208858 195.2
[M+H-H2O]+ 333.242960 187.0
[M+HCOO]- 395.243901 196.5
[M+CH3COO]- 409.259551 197.1
[M+Na-2H]- 371.220366 197.9
[M]+ 350.24515142 196.0
[M]- 350.24624858 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.