CID 56936294

Dgcc(16:0/16:0)

Structural Information

Molecular Formula
C42H82NO8
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(C(=O)O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C42H81NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(44)49-36-38(37-50-42(41(46)47)48-35-34-43(3,4)5)51-40(45)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38,42H,6-37H2,1-5H3/p+1/t38-,42?/m1/s1
InChIKey
SIWCYNPACGGIGG-XKXZFCBOSA-O
Compound name
2-[carboxy-[(2S)-2,3-di(hexadecanoyloxy)propoxy]methoxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.60406 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.61134 285.4
[M+Na]+ 751.59328 289.1
[M-H]- 727.59678 279.9
[M+NH4]+ 746.63788 294.9
[M+K]+ 767.56722 292.5
[M+H-H2O]+ 711.60132 280.3
[M+HCOO]- 773.60226 284.0
[M+CH3COO]- 787.61791 282.9
[M+Na-2H]- 749.57873 267.4
[M]+ 728.60351 284.9
[M]- 728.60461 284.9
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.