CID 137399221

Schembl20630821

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCCC1C(O1)C(=O)/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,16,18H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-
InChIKey
RDGAFGWICQNYLG-BENRWUELSA-N
Compound name
(Z)-11-oxo-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

310.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 177.4
[M+Na]+ 333.20364 182.6
[M-H]- 309.20714 179.8
[M+NH4]+ 328.24824 185.8
[M+K]+ 349.17758 178.8
[M+H-H2O]+ 293.21168 170.1
[M+HCOO]- 355.21262 194.8
[M+CH3COO]- 369.22827 208.7
[M+Na-2H]- 331.18909 176.6
[M]+ 310.21387 185.8
[M]- 310.21497 185.8
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

patents stripe