CID 56936490

1,2-ditridecanoyl-3-(9z-tetradecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C43H80O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C43H80O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h13,16,40H,4-12,14-15,17-39H2,1-3H3/b16-13-/t40-/m1/s1
InChIKey
SPHJJUFQZAMDPU-LQYADDJZSA-N
Compound name
[(2R)-2,3-di(tridecanoyloxy)propyl] (Z)-tetradec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.5955 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.60278 279.3
[M+Na]+ 715.58472 284.8
[M-H]- 691.58822 266.7
[M+NH4]+ 710.62932 286.4
[M+K]+ 731.55866 288.7
[M+H-H2O]+ 675.59276 280.7
[M+HCOO]- 737.59370 279.4
[M+CH3COO]- 751.60935 282.2
[M+Na-2H]- 713.57017 261.9
[M]+ 692.59495 280.1
[M]- 692.59605 280.1
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.