CID 42607373

Dgts(16:0/16:0)

Structural Information

Molecular Formula
C42H82NO7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C42H81NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40(44)49-37-38(36-48-35-34-39(42(46)47)43(3,4)5)50-41(45)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39H,6-37H2,1-5H3/p+1/t38-,39?/m0/s1
InChIKey
JENDGLMWMJVGPR-SQTCDLSVSA-O
Compound name
[1-carboxy-3-[(2S)-2,3-di(hexadecanoyloxy)propoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.60913 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.61641 283.0
[M+Na]+ 735.59835 287.2
[M-H]- 711.60185 276.9
[M+NH4]+ 730.64295 291.7
[M+K]+ 751.57229 290.6
[M+H-H2O]+ 695.60639 277.8
[M+HCOO]- 757.60733 281.7
[M+CH3COO]- 771.62298 281.5
[M+Na-2H]- 733.58380 265.3
[M]+ 712.60858 282.0
[M]- 712.60968 282.0
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.