PubChemLite - 2-docosyl-3-hydroxy-32-methoxy-33-methyl-tripentacontanoic acid (C77H154O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCCCC)OC)O)C(=O)O

InChI

InChI=1S/C77H154O4/c1-5-7-9-11-13-15-17-19-21-23-25-34-38-42-46-50-54-58-62-66-70-74(77(79)80)75(78)71-67-63-59-55-51-47-43-39-35-32-30-28-26-27-29-31-33-36-40-44-48-52-56-60-64-68-72-76(81-4)73(3)69-65-61-57-53-49-45-41-37-24-22-20-18-16-14-12-10-8-6-2/h73-76,78H,5-72H2,1-4H3,(H,79,80)

InChIKey

ZWEBYDBJHLLLKB-UHFFFAOYSA-N

Compound name

2-docosyl-3-hydroxy-32-methoxy-33-methyltripentacontanoic 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]+	1144.1920	372.8
[M+Na]+	1166.1739	370.9
[M-H]-	1142.1774	345.1
[M+NH4]+	1161.2185	374.9
[M+K]+	1182.1479	390.7
[M+H-H2O]+	1126.1820	369.4
[M+HCOO]-	1188.1829	353.2
[M+CH3COO]-	1202.1986	360.0
[M+Na-2H]-	1164.1594	342.7
[M]+	1143.1842	375.5
[M]-	1143.1852	375.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1144.1920

372.8

[M+Na]+

1166.1739

370.9

[M-H]-

1142.1774

345.1

[M+NH4]+

1161.2185

374.9

[M+K]+

1182.1479

390.7

[M+H-H2O]+

1126.1820

369.4

[M+HCOO]-

1188.1829

353.2

[M+CH3COO]-

1202.1986

360.0

[M+Na-2H]-

1164.1594

342.7

[M]+

1143.1842

375.5

[M]-

1143.1852

375.5

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

2-docosyl-3-hydroxy-32-methoxy-33-methyl-tripentacontanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe