PubChemLite - 1-stearoyl-2-osbondoyl-3-vaccenoyl-glycerol (C61H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19-20,23,25,28,30-31,37,40,46,49,58H,4-15,17-18,21-22,24,26-27,29,32-36,38-39,41-45,47-48,50-57H2,1-3H3/b19-16-,23-20-,28-25-,31-30-,40-37-,49-46-/t58-/m1/s1

InChIKey

QEHBPOKNBBMXTD-PUKOEULSSA-N

Compound name

[(2S)-1-octadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	935.80623	331.5
[M+Na]+	957.78817	332.3
[M+NH4]+	952.83277	333.5
[M+K]+	973.76211	336.5
[M-H]-	933.79167	315.4
[M+Na-2H]-	955.77362	325.5
[M]+	934.79840	328.6
[M]-	934.79950	328.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

935.80623

331.5

[M+Na]+

957.78817

332.3

[M+NH4]+

952.83277

333.5

[M+K]+

973.76211

336.5

[M-H]-

933.79167

315.4

[M+Na-2H]-

955.77362

325.5

[M]+

934.79840

328.6

[M]-

934.79950

328.6

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

1-stearoyl-2-osbondoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe