PubChemLite - Schembl31516016 (C61H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C61H114O6/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/h26-27,32-33,58H,4-25,28-31,34-57H2,1-3H3/b32-26-,33-27-

InChIKey

GQNCOCJLEFUUME-VBZQPFBYSA-N

Compound name

1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl docosanoate

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]+	943.86878	332.4
[M+Na]+	965.85072	335.6
[M-H]-	941.85422	314.0
[M+NH4]+	960.89532	339.8
[M+K]+	981.82466	346.4
[M+H-H2O]+	925.85876	332.2
[M+HCOO]-	987.85970	326.8
[M+CH3COO]-	1001.8754	326.5
[M+Na-2H]-	963.83617	308.9
[M]+	942.86095	334.6
[M]-	942.86205	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

943.86878

332.4

[M+Na]+

965.85072

335.6

[M-H]-

941.85422

314.0

[M+NH4]+

960.89532

339.8

[M+K]+

981.82466

346.4

[M+H-H2O]+

925.85876

332.2

[M+HCOO]-

987.85970

326.8

[M+CH3COO]-

1001.8754

326.5

[M+Na-2H]-

963.83617

308.9

[M]+

942.86095

334.6

[M]-

942.86205

334.6

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

Schembl31516016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe