PubChemLite - 1-vaccenoyl-2-nervonoyl-3-adrenoyl-glycerol (C67H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h17,20-21,24-26,28-29,34,36,42,45,64H,4-16,18-19,22-23,27,30-33,35,37-41,43-44,46-63H2,1-3H3/b20-17-,24-21-,28-25-,29-26-,36-34-,45-42-/t64-/m0/s1

InChIKey

UVRONVZOSKLNOW-WWYXWQPKSA-N

Compound name

[(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (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]+	1019.9001	349.8
[M+Na]+	1041.8820	349.9
[M+NH4]+	1036.9266	351.6
[M+K]+	1057.8560	355.3
[M-H]-	1017.8855	331.7
[M+Na-2H]-	1039.8675	341.9
[M]+	1018.8923	346.4
[M]-	1018.8933	346.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1019.9001

349.8

[M+Na]+

1041.8820

349.9

[M+NH4]+

1036.9266

351.6

[M+K]+

1057.8560

355.3

[M-H]-

1017.8855

331.7

[M+Na-2H]-

1039.8675

341.9

[M]+

1018.8923

346.4

[M]-

1018.8933

346.4

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

1-vaccenoyl-2-nervonoyl-3-adrenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe