CID 131754818

1-pentadecanoyl-2-eicsoatetraenoyl-3-nervonoyl-glycerol

Structural Information

Molecular Formula
C62H110O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-33-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-28,36,38,59H,4-7,9-10,12-16,18-19,21-24,29-35,37,39-58H2,1-3H3/b11-8-,20-17-,27-25-,28-26-,38-36-/t59-/m0/s1
InChIKey
WRXRADGFCQIVLC-LTYZZGQOSA-N
Compound name
[(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

950.83026 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.83754 336.4
[M+Na]+ 973.81948 336.5
[M+NH4]+ 968.86408 338.3
[M+K]+ 989.79342 341.1
[M-H]- 949.82298 319.1
[M+Na-2H]- 971.80493 329.6
[M]+ 950.82971 333.0
[M]- 950.83081 333.0
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.