PubChemLite - 1-erucoyl-2-stearyl-3-nervonoyl-glycerol (C67H128O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C67H128O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,65H,4-24,27,30-64H2,1-3H3/b28-25-,29-26-/t65-/m0/s1

InChIKey

NIZQUQJDVDWUHA-UAVZDZOLSA-N

Compound name

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1013.9835	349.1
[M+Na]+	1035.9654	350.8
[M-H]-	1011.9689	325.5
[M+NH4]+	1031.0100	353.8
[M+K]+	1051.9394	364.0
[M+H-H2O]+	995.97346	347.6
[M+HCOO]-	1057.9744	343.1
[M+CH3COO]-	1071.9901	339.9
[M+Na-2H]-	1033.9509	322.8
[M]+	1012.9757	351.5
[M]-	1012.9767	351.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1013.9835

349.1

[M+Na]+

1035.9654

350.8

[M-H]-

1011.9689

325.5

[M+NH4]+

1031.0100

353.8

[M+K]+

1051.9394

364.0

[M+H-H2O]+

995.97346

347.6

[M+HCOO]-

1057.9744

343.1

[M+CH3COO]-

1071.9901

339.9

[M+Na-2H]-

1033.9509

322.8

[M]+

1012.9757

351.5

[M]-

1012.9767

351.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-erucoyl-2-stearyl-3-nervonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe