Schembl31469185 (C63H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h18,21,27,35,42,45,60H,4-17,19-20,22-26,28-34,36-41,43-44,46-59H2,1-3H3/b21-18-,35-27-,45-42-/t60-/m0/s1

InChIKey

JTJZUFAYMWLIGR-GFXRHTKRSA-N

Compound name

[(2S)-3-octadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] tetracosanoate

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]+	969.884476	335.9
[M+Na]+	991.866418	339.5
[M-H]-	967.869924	317.6
[M+NH4]+	986.911023	343.6
[M+K]+	1007.840358	350.5
[M+H-H2O]+	951.874460	335.7
[M+HCOO]-	1013.875401	330.5
[M+CH3COO]-	1027.891051	330.3
[M+Na-2H]-	989.851866	312.3
[M]+	968.87665142	338.2
[M]-	968.87774858	338.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

969.884476

335.9

[M+Na]+

991.866418

339.5

[M-H]-

967.869924

317.6

[M+NH4]+

986.911023

343.6

[M+K]+

1007.840358

350.5

[M+H-H2O]+

951.874460

335.7

[M+HCOO]-

1013.875401

330.5

[M+CH3COO]-

1027.891051

330.3

[M+Na-2H]-

989.851866

312.3

[M]+

968.87665142

338.2

[M]-

968.87774858

338.2

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

Schembl31469185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe