CID 146035599

Tg 14:0-13:0-14:0-d5

Structural Information

Molecular Formula
C44H84O6
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C44H84O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-42(45)48-39-41(50-44(47)38-35-32-29-24-21-18-15-12-9-6-3)40-49-43(46)37-34-31-28-26-23-20-17-14-11-8-5-2/h41H,4-40H2,1-3H3/i39D2,40D2,41D
InChIKey
AQNYNFGTMNCFBJ-GZKVWLTASA-N
Compound name
(1,1,2,3,3-pentadeuterio-3-tetradecanoyloxy-2-tridecanoyloxypropyl) tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.6582 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.66548 276.0
[M+Na]+ 736.64742 278.8
[M-H]- 712.65092 264.8
[M+NH4]+ 731.69202 283.4
[M+K]+ 752.62136 286.6
[M+H-H2O]+ 696.65546 271.7
[M+HCOO]- 758.65640 280.3
[M+CH3COO]- 772.67205 287.3
[M+Na-2H]- 734.63287 257.9
[M]+ 713.65765 281.9
[M]- 713.65875 281.9
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.