CID 46862735

(2s)-2-[(e)-octadec-9-en-5,7-diynoyl]oxypropanoic acid

Structural Information

Molecular Formula
C21H30O4
SMILES
CCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O
InChI
InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,16-18H2,1-2H3,(H,23,24)/b11-10+/t19-/m0/s1
InChIKey
VTFYUTDOCZDRSM-VYENPZKTSA-N
Compound name
(2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 183.4
[M+Na]+ 369.20364 189.6
[M-H]- 345.20714 182.3
[M+NH4]+ 364.24824 191.8
[M+K]+ 385.17758 185.1
[M+H-H2O]+ 329.21168 169.1
[M+HCOO]- 391.21262 188.9
[M+CH3COO]- 405.22827 226.9
[M+Na-2H]- 367.18909 178.9
[M]+ 346.21387 178.5
[M]- 346.21497 178.5
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.