CID 131762145

Tg(22:1(13z)/14:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C59H104O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h17,20,24-27,32,34,39,42,56H,4-16,18-19,21-23,28-31,33,35-38,40-41,43-55H2,1-3H3/b20-17-,26-24-,27-25-,34-32-,42-39-/t56-/m1/s1
InChIKey
NSLPCSHFIFWQEE-VBCCMXARSA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-tetradecanoyloxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

908.78326 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.79054 320.6
[M+Na]+ 931.77248 326.0
[M-H]- 907.77598 305.5
[M+NH4]+ 926.81708 328.9
[M+K]+ 947.74642 334.5
[M+H-H2O]+ 891.78052 320.8
[M+HCOO]- 953.78146 318.3
[M+CH3COO]- 967.79711 318.8
[M+Na-2H]- 929.75793 299.4
[M]+ 908.78271 322.0
[M]- 908.78381 322.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.