PubChemLite - 2190-13-8 (C57H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

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/h18,21,27,30,54H,4-17,19-20,22-26,28-29,31-53H2,1-3H3/b21-18-,30-27-

InChIKey

BCQDFMKSIQCOGR-QYIMKBBWSA-N

Compound name

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] 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	326.3
[M+Na]+	909.78817	325.6
[M+NH4]+	904.83277	328.3
[M+K]+	925.76211	329.6
[M-H]-	885.79167	308.3
[M+Na-2H]-	907.77362	319.8
[M]+	886.79840	322.4
[M]-	886.79950	322.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.80623

326.3

[M+Na]+

909.78817

325.6

[M+NH4]+

904.83277

328.3

[M+K]+

925.76211

329.6

[M-H]-

885.79167

308.3

[M+Na-2H]-

907.77362

319.8

[M]+

886.79840

322.4

[M]-

886.79950

322.4

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

2190-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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