PubChemLite - 1-vaccenoyl-2-stearyl-3-erucoyl-glycerol (C61H116O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h21,24-25,28,59H,4-20,22-23,26-27,29-58H2,1-3H3/b24-21-,28-25-/t59-/m0/s1

InChIKey

AVOGJLBZQNPISG-JHTVFDPBSA-N

Compound name

[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-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]+	929.88954	332.3
[M+Na]+	951.87148	335.0
[M-H]-	927.87498	310.9
[M+NH4]+	946.91608	337.0
[M+K]+	967.84542	345.7
[M+H-H2O]+	911.87952	331.3
[M+HCOO]-	973.88046	328.4
[M+CH3COO]-	987.89611	325.8
[M+Na-2H]-	949.85693	308.0
[M]+	928.88171	333.9
[M]-	928.88281	333.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.88954

332.3

[M+Na]+

951.87148

335.0

[M-H]-

927.87498

310.9

[M+NH4]+

946.91608

337.0

[M+K]+

967.84542

345.7

[M+H-H2O]+

911.87952

331.3

[M+HCOO]-

973.88046

328.4

[M+CH3COO]-

987.89611

325.8

[M+Na-2H]-

949.85693

308.0

[M]+

928.88171

333.9

[M]-

928.88281

333.9

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

1-vaccenoyl-2-stearyl-3-erucoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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