PubChemLite - Refchem:665380 (C57H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,54H,4-18,21,24-53H2,1-3H3/b22-19-,23-20-

InChIKey

FUPOUCRLDGEIDS-IKJQKJQYSA-N

Compound name

1,3-bis[[(Z)-octadec-11-enoyl]oxy]propan-2-yl octadecanoate

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.

Refchem:665380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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