1-(9z-octadecenoyl)-2-9z-nonadecenoyl-3-heneicosanoyl-sn-glycerol (C61H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC

InChI

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h27,29,32-33,58H,4-26,28,30-31,34-57H2,1-3H3/b32-27-,33-29-/t58-/m1/s1

InChIKey

DKBTVEWGWYAVTI-KSSMLUMGSA-N

Compound name

[(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate

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]+	943.868776	332.4
[M+Na]+	965.850718	335.6
[M-H]-	941.854224	314.0
[M+NH4]+	960.895323	339.8
[M+K]+	981.824658	346.4
[M+H-H2O]+	925.858760	332.2
[M+HCOO]-	987.859701	326.8
[M+CH3COO]-	1001.875351	326.5
[M+Na-2H]-	963.836166	308.9
[M]+	942.86095142	334.6
[M]-	942.86204858	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

943.868776

332.4

[M+Na]+

965.850718

335.6

[M-H]-

941.854224

314.0

[M+NH4]+

960.895323

339.8

[M+K]+

981.824658

346.4

[M+H-H2O]+

925.858760

332.2

[M+HCOO]-

987.859701

326.8

[M+CH3COO]-

1001.875351

326.5

[M+Na-2H]-

963.836166

308.9

[M]+

942.86095142

334.6

[M]-

942.86204858

334.6

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

1-(9z-octadecenoyl)-2-9z-nonadecenoyl-3-heneicosanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe