PubChemLite - 2-eicosyl-3-hydroxy-pentatriaconta-16z-enoic acid (C55H108O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C55H108O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54(56)53(55(57)58)51-49-47-45-43-41-39-37-35-22-20-18-16-14-12-10-8-6-4-2/h30-31,53-54,56H,3-29,32-52H2,1-2H3,(H,57,58)/b31-30-

InChIKey

IYNRHNGPYQLYOO-KTMFPKCZSA-N

Compound name

(Z)-3-hydroxy-2-icosylpentatriacont-16-enoic 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]+	817.83711	310.8
[M+Na]+	839.81905	312.1
[M-H]-	815.82255	287.7
[M+NH4]+	834.86365	308.6
[M+K]+	855.79299	321.8
[M+H-H2O]+	799.82709	307.4
[M+HCOO]-	861.82803	303.7
[M+CH3COO]-	875.84368	306.6
[M+Na-2H]-	837.80450	286.9
[M]+	816.82928	308.9
[M]-	816.83038	308.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.83711

310.8

[M+Na]+

839.81905

312.1

[M-H]-

815.82255

287.7

[M+NH4]+

834.86365

308.6

[M+K]+

855.79299

321.8

[M+H-H2O]+

799.82709

307.4

[M+HCOO]-

861.82803

303.7

[M+CH3COO]-

875.84368

306.6

[M+Na-2H]-

837.80450

286.9

[M]+

816.82928

308.9

[M]-

816.83038

308.9

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-pentatriaconta-16z-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe