CID 131801975

1-nervonoyl-3-adrenoyl-sn-glycerol

Structural Information

Molecular Formula
C49H86O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C49H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-46-47(50)45-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,47,50H,3-11,13,15-16,21-24,26,28-30,32,34-46H2,1-2H3/b14-12-,19-17-,20-18-,27-25-,33-31-/t47-/m0/s1
InChIKey
BROKXLQGVUVPIK-URCYLVSASA-N
Compound name
[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

754.6475 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.65478 291.5
[M+Na]+ 777.63672 293.1
[M+NH4]+ 772.68132 291.7
[M+K]+ 793.61066 294.8
[M-H]- 753.64022 276.3
[M+Na-2H]- 775.62217 288.2
[M]+ 754.64695 288.1
[M]- 754.64805 288.1
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.