CID 56937219

Tg(49:4)

Structural Information

Molecular Formula
C52H92O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C52H92O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,49H,4-13,15,18,20-21,26-48H2,1-3H3/b17-14-,19-16-,24-22-,25-23-/t49-/m1/s1
InChIKey
BKRHAMBZZKKNDU-QZTADWNESA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.6894 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.69668 301.8
[M+Na]+ 835.67862 307.7
[M-H]- 811.68212 288.3
[M+NH4]+ 830.72322 309.8
[M+K]+ 851.65256 313.8
[M+H-H2O]+ 795.68666 302.5
[M+HCOO]- 857.68760 301.1
[M+CH3COO]- 871.70325 302.3
[M+Na-2H]- 833.66407 282.5
[M]+ 812.68885 302.6
[M]- 812.68995 302.6
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.