PubChemLite - Tg(16:1(9z)/16:0/22:1(13z)) (C57H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h20,23,25-26,54H,4-19,21-22,24,27-53H2,1-3H3/b23-20-,26-25-/t54-/m0/s1

InChIKey

KQYWAIXIMLVMJO-SPMMZFFUSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-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]+	887.80623	320.8
[M+Na]+	909.78817	324.7
[M-H]-	885.79167	303.9
[M+NH4]+	904.83277	328.2
[M+K]+	925.76211	333.8
[M+H-H2O]+	869.79621	321.0
[M+HCOO]-	931.79715	316.6
[M+CH3COO]-	945.81280	316.9
[M+Na-2H]-	907.77362	298.7
[M]+	886.79840	322.5
[M]-	886.79950	322.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.80623

320.8

[M+Na]+

909.78817

324.7

[M-H]-

885.79167

303.9

[M+NH4]+

904.83277

328.2

[M+K]+

925.76211

333.8

[M+H-H2O]+

869.79621

321.0

[M+HCOO]-

931.79715

316.6

[M+CH3COO]-

945.81280

316.9

[M+Na-2H]-

907.77362

298.7

[M]+

886.79840

322.5

[M]-

886.79950

322.5

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

Tg(16:1(9z)/16:0/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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