PubChemLite - 1-nervonoyl-2-g-linolenoyl-3-stearyl-glycerol (C63H116O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,35,42,45,61H,4-17,19-20,22-24,26,29-34,36-41,43-44,46-60H2,1-3H3/b21-18-,28-25-,35-27-,45-42-/t61-/m1/s1

InChIKey

FIXNXVIJNBXNSK-BXCHJCNZSA-N

Compound name

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-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]+	953.88954	333.6
[M+Na]+	975.87148	337.1
[M-H]-	951.87498	313.1
[M+NH4]+	970.91608	338.9
[M+K]+	991.84542	347.8
[M+H-H2O]+	935.87952	332.6
[M+HCOO]-	997.88046	330.7
[M+CH3COO]-	1011.8961	328.8
[M+Na-2H]-	973.85693	309.7
[M]+	952.88171	335.0
[M]-	952.88281	335.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.88954

333.6

[M+Na]+

975.87148

337.1

[M-H]-

951.87498

313.1

[M+NH4]+

970.91608

338.9

[M+K]+

991.84542

347.8

[M+H-H2O]+

935.87952

332.6

[M+HCOO]-

997.88046

330.7

[M+CH3COO]-

1011.8961

328.8

[M+Na-2H]-

973.85693

309.7

[M]+

952.88171

335.0

[M]-

952.88281

335.0

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

1-nervonoyl-2-g-linolenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe