PubChemLite - Schembl29935071 (C63H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H110O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,32,34,39,42,48,51,61H,4-15,18,21-24,27,30-31,33,35-38,40-41,43-47,49-50,52-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,42-39-,51-48-/t61-/m0/s1

InChIKey

KDZUEAKIEWHTAU-SNHQNPDISA-N

Compound name

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	947.84258	327.7
[M+Na]+	969.82452	333.0
[M-H]-	945.82802	309.7
[M+NH4]+	964.86912	333.8
[M+K]+	985.79846	342.3
[M+H-H2O]+	929.83256	326.8
[M+HCOO]-	991.83350	327.3
[M+CH3COO]-	1005.8492	326.0
[M+Na-2H]-	967.80997	305.3
[M]+	946.83475	328.5
[M]-	946.83585	328.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.84258

327.7

[M+Na]+

969.82452

333.0

[M-H]-

945.82802

309.7

[M+NH4]+

964.86912

333.8

[M+K]+

985.79846

342.3

[M+H-H2O]+

929.83256

326.8

[M+HCOO]-

991.83350

327.3

[M+CH3COO]-

1005.8492

326.0

[M+Na-2H]-

967.80997

305.3

[M]+

946.83475

328.5

[M]-

946.83585

328.5

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

Schembl29935071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe