PubChemLite - Schembl29670695 (C58H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,29-30,33,36,42,45,55H,4-6,8-9,11-15,17-18,21-22,24,26,28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,30-29-,36-33-,45-42-/t55-/m0/s1

InChIKey

RBBGBIMRJNLGIC-AOEVTFCNSA-N

Compound name

[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	891.74358	314.2
[M+Na]+	913.72552	321.0
[M-H]-	889.72902	301.1
[M+NH4]+	908.77012	323.2
[M+K]+	929.69946	328.2
[M+H-H2O]+	873.73356	314.6
[M+HCOO]-	935.73450	314.0
[M+CH3COO]-	949.75015	314.4
[M+Na-2H]-	911.71097	294.3
[M]+	890.73575	315.0
[M]-	890.73685	315.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.74358

314.2

[M+Na]+

913.72552

321.0

[M-H]-

889.72902

301.1

[M+NH4]+

908.77012

323.2

[M+K]+

929.69946

328.2

[M+H-H2O]+

873.73356

314.6

[M+HCOO]-

935.73450

314.0

[M+CH3COO]-

949.75015

314.4

[M+Na-2H]-

911.71097

294.3

[M]+

890.73575

315.0

[M]-

890.73685

315.0

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

Schembl29670695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe