CID 56936461

Tg(40:2)

Structural Information

Molecular Formula
C43H78O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C43H78O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13-14,16-17,40H,4-12,15,18-39H2,1-3H3/b16-13-,17-14-/t40-/m1/s1
InChIKey
IZVPYIPQSLAKKL-KMSKGEFUSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetradec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.57983 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.58711 277.2
[M+Na]+ 713.56905 283.4
[M-H]- 689.57255 265.5
[M+NH4]+ 708.61365 284.7
[M+K]+ 729.54299 286.8
[M+H-H2O]+ 673.57709 278.7
[M+HCOO]- 735.57803 278.2
[M+CH3COO]- 749.59368 281.0
[M+Na-2H]- 711.55450 260.4
[M]+ 690.57928 277.9
[M]- 690.58038 277.9
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.