PubChemLite - Schembl29696534 (C71H132O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C71H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17,20,25-26,28-29,68H,4-16,18-19,21-24,27,30-67H2,1-3H3/b20-17-,28-25-,29-26-/t68-/m1/s1

InChIKey

BSHNKGFDSGZNQB-QGCHZIISSA-N

Compound name

[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-docosanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	1082.0097	357.4
[M+Na]+	1103.9916	359.8
[M-H]-	1079.9951	336.4
[M+NH4]+	1099.0362	365.3
[M+K]+	1119.9656	374.1
[M+H-H2O]+	1063.9997	356.7
[M+HCOO]-	1126.0006	349.5
[M+CH3COO]-	1140.0163	348.5
[M+Na-2H]-	1101.9771	331.4
[M]+	1081.0019	361.2
[M]-	1081.0029	361.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1082.0097

357.4

[M+Na]+

1103.9916

359.8

[M-H]-

1079.9951

336.4

[M+NH4]+

1099.0362

365.3

[M+K]+

1119.9656

374.1

[M+H-H2O]+

1063.9997

356.7

[M+HCOO]-

1126.0006

349.5

[M+CH3COO]-

1140.0163

348.5

[M+Na-2H]-

1101.9771

331.4

[M]+

1081.0019

361.2

[M]-

1081.0029

361.2

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

Schembl29696534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe