PubChemLite - Schembl31485704 (C59H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h21,24-25,28,32,34,40,43,56H,4-20,22-23,26-27,29-31,33,35-39,41-42,44-55H2,1-3H3/b24-21-,28-25-,34-32-,43-40-/t56-/m0/s1

InChIKey

MTOUKMACTIFLFQ-QMQIYGGKSA-N

Compound name

[(2S)-3-octadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	911.80623	322.5
[M+Na]+	933.78817	327.3
[M-H]-	909.79167	306.5
[M+NH4]+	928.83277	330.5
[M+K]+	949.76211	336.3
[M+H-H2O]+	893.79621	322.7
[M+HCOO]-	955.79715	319.4
[M+CH3COO]-	969.81280	319.8
[M+Na-2H]-	931.77362	300.8
[M]+	910.79840	324.1
[M]-	910.79950	324.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

911.80623

322.5

[M+Na]+

933.78817

327.3

[M-H]-

909.79167

306.5

[M+NH4]+

928.83277

330.5

[M+K]+

949.76211

336.3

[M+H-H2O]+

893.79621

322.7

[M+HCOO]-

955.79715

319.4

[M+CH3COO]-

969.81280

319.8

[M+Na-2H]-

931.77362

300.8

[M]+

910.79840

324.1

[M]-

910.79950

324.1

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

Schembl31485704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe