CID 9545474

Tg(17:0/20:5/22:2)[iso6]

Structural Information

Molecular Formula
C62H106O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,35,38,44,47,59H,4-7,9-10,12-15,18,21-24,27,30-34,36-37,39-43,45-46,48-58H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,38-35-,47-44-/t59-/m1/s1
InChIKey
ODKBBOPFQFSAPY-FNPBYDGXSA-N
Compound name
[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.79895 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.80623 325.6
[M+Na]+ 969.78817 331.7
[M-H]- 945.79167 311.0
[M+NH4]+ 964.83277 334.5
[M+K]+ 985.76211 340.5
[M+H-H2O]+ 929.79621 325.6
[M+HCOO]- 991.79715 323.9
[M+CH3COO]- 1005.8128 324.2
[M+Na-2H]- 967.77362 304.3
[M]+ 946.79840 326.9
[M]- 946.79950 326.9
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.