CID 9545929

Tg(17:2/21:0/22:6)[iso6]

Structural Information

Molecular Formula
C63H106O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,32,34,38,41,47,50,60H,4-6,8-9,11-14,17,20-23,26,29-31,33,35-37,39-40,42-46,48-49,51-59H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,34-32-,41-38-,50-47-/t60-/m1/s1
InChIKey
NWRKZHUZRJTEGK-KBNGXQOOSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.79895 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.80623 326.7
[M+Na]+ 981.78817 333.3
[M-H]- 957.79167 312.5
[M+NH4]+ 976.83277 335.9
[M+K]+ 997.76211 341.9
[M+H-H2O]+ 941.79621 326.7
[M+HCOO]- 1003.7972 325.5
[M+CH3COO]- 1017.8128 325.7
[M+Na-2H]- 979.77362 305.5
[M]+ 958.79840 327.9
[M]- 958.79950 327.9
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.