CID 5459797

(2e,6e,10r,11s)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid

Structural Information

Molecular Formula
C16H26O3
SMILES
CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C
InChI
InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1
InChIKey
CZRJNVJQSPMQTQ-XKLQKUTNSA-N
Compound name
(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

266.1882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.19548 164.1
[M+Na]+ 289.17742 170.8
[M-H]- 265.18092 167.5
[M+NH4]+ 284.22202 176.3
[M+K]+ 305.15136 168.5
[M+H-H2O]+ 249.18546 159.2
[M+HCOO]- 311.18640 180.7
[M+CH3COO]- 325.20205 200.8
[M+Na-2H]- 287.16287 164.5
[M]+ 266.18765 170.2
[M]- 266.18875 170.2
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

patents stripe