CID 46862736

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

Structural Information

Molecular Formula
C24H34O6
SMILES
CCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O
InChI
InChI=1S/C24H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,17-19H2,1-3H3,(H,26,27)/b12-11+/t20-,21-/m1/s1
InChIKey
GHIXQBCGXRQMDR-LKWCPCFXSA-N
Compound name
(2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.23553 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 196.2
[M+Na]+ 441.22475 201.2
[M-H]- 417.22825 194.6
[M+NH4]+ 436.26935 255.1
[M+K]+ 457.19869 197.5
[M+H-H2O]+ 401.23279 181.5
[M+HCOO]- 463.23373 253.9
[M+CH3COO]- 477.24938 235.1
[M+Na-2H]- 439.21020 189.1
[M]+ 418.23498 192.4
[M]- 418.23608 192.4
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.