CID 42607368

Dgts(16:0/18:2)

Structural Information

Molecular Formula
C44H82NO7
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COCC[C@@H](C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H81NO7/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40-41H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-/t40?,41-/m0/s1
InChIKey
JSJQJWOVNQSKAA-MBIBYPGFSA-O
Compound name
[(1S)-1-carboxy-3-[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.60913 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.61641 284.7
[M+Na]+ 759.59835 289.7
[M-H]- 735.60185 279.5
[M+NH4]+ 754.64295 294.0
[M+K]+ 775.57229 293.1
[M+H-H2O]+ 719.60639 279.4
[M+HCOO]- 781.60733 284.3
[M+CH3COO]- 795.62298 284.0
[M+Na-2H]- 757.58380 267.3
[M]+ 736.60858 283.4
[M]- 736.60968 283.4
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.