CID 87975091

(2e,6e,10r,11s)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecadienoate

Structural Information

Molecular Formula
C17H28O3
SMILES
CC/C(=C\CC/C(=C/C(=O)O)/C)/CC[C@@H]1[C@](O1)(C)CC
InChI
InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/b13-12+,14-9+/t15-,17+/m1/s1
InChIKey
NOBXVLJGTXXXFP-JFYQMXRCSA-N
Compound name
(2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

280.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 168.3
[M+Na]+ 303.19308 174.6
[M-H]- 279.19658 171.5
[M+NH4]+ 298.23768 180.0
[M+K]+ 319.16702 172.1
[M+H-H2O]+ 263.20112 163.2
[M+HCOO]- 325.20206 184.6
[M+CH3COO]- 339.21771 203.7
[M+Na-2H]- 301.17853 168.3
[M]+ 280.20331 174.8
[M]- 280.20441 174.8
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

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