PubChemLite - 2-eicosyl-3-hydroxy-32-methoxy-33-methyl-nonatetracontanoic acid (C71H142O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCC)OC)O)C(=O)O

InChI

InChI=1S/C71H142O4/c1-5-7-9-11-13-15-17-19-21-22-33-36-40-44-48-52-56-60-64-68(71(73)74)69(72)65-61-57-53-49-45-41-37-34-31-29-27-25-23-24-26-28-30-32-35-38-42-46-50-54-58-62-66-70(75-4)67(3)63-59-55-51-47-43-39-20-18-16-14-12-10-8-6-2/h67-70,72H,5-66H2,1-4H3,(H,73,74)

InChIKey

YDFAPGXSEXMEDL-UHFFFAOYSA-N

Compound name

3-hydroxy-2-icosyl-32-methoxy-33-methylnonatetracontanoic acid

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]+	1060.0981	357.8
[M+Na]+	1082.0800	356.8
[M-H]-	1058.0835	332.2
[M+NH4]+	1077.1246	359.8
[M+K]+	1098.0540	374.3
[M+H-H2O]+	1042.0881	354.8
[M+HCOO]-	1104.0890	340.0
[M+CH3COO]-	1118.1047	347.3
[M+Na-2H]-	1080.0655	329.4
[M]+	1059.0903	359.3
[M]-	1059.0913	359.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.0981

357.8

[M+Na]+

1082.0800

356.8

[M-H]-

1058.0835

332.2

[M+NH4]+

1077.1246

359.8

[M+K]+

1098.0540

374.3

[M+H-H2O]+

1042.0881

354.8

[M+HCOO]-

1104.0890

340.0

[M+CH3COO]-

1118.1047

347.3

[M+Na-2H]-

1080.0655

329.4

[M]+

1059.0903

359.3

[M]-

1059.0913

359.3

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

2-eicosyl-3-hydroxy-32-methoxy-33-methyl-nonatetracontanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe