CID 171116411

Dgta(14:0(13me)/14:0(13me))

Structural Information

Molecular Formula
C40H78NO7
SMILES
CC(C)CCCCCCCCCCCC(=O)OC[C@H](COCC(C[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C40H77NO7/c1-34(2)26-22-18-14-10-8-12-16-20-24-28-38(42)47-33-37(32-46-31-36(40(44)45)30-41(5,6)7)48-39(43)29-25-21-17-13-9-11-15-19-23-27-35(3)4/h34-37H,8-33H2,1-7H3/p+1/t36?,37-/m0/s1
InChIKey
AMMPWCVWBSKDFF-RWXFGYRSSA-O
Compound name
[3-[(2S)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-2-carboxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.5778 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.58508 273.7
[M+Na]+ 707.56702 279.3
[M-H]- 683.57052 271.4
[M+NH4]+ 702.61162 285.6
[M+K]+ 723.54096 283.1
[M+H-H2O]+ 667.57506 269.9
[M+HCOO]- 729.57600 268.4
[M+CH3COO]- 743.59165 277.2
[M+Na-2H]- 705.55247 258.4
[M]+ 684.57725 273.3
[M]- 684.57835 273.3
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.