PubChemLite - Schembl31469189 (C61H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h20,23,25,27,58H,4-19,21-22,24,26,28-57H2,1-3H3/b23-20-,27-25-/t58-/m0/s1

InChIKey

AMCYMWCKOMILQE-GKJJFOOMSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (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]+	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.

Schembl31469189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe