PubChemLite - 2-docosyl-3-hydroxy-heptatriaconta-18z-enoic acid (C59H116O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C59H116O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58(60)57(59(61)62)55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,57-58,60H,3-30,33-56H2,1-2H3,(H,61,62)/b32-31-

InChIKey

VQDZZLJPKQXGJX-MVJHLKBCSA-N

Compound name

(Z)-2-docosyl-3-hydroxyheptatriacont-18-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]+	873.89974	322.5
[M+Na]+	895.88168	323.1
[M-H]-	871.88518	297.9
[M+NH4]+	890.92628	320.3
[M+K]+	911.85562	334.5
[M+H-H2O]+	855.88972	318.8
[M+HCOO]-	917.89066	314.0
[M+CH3COO]-	931.90631	316.6
[M+Na-2H]-	893.86713	297.2
[M]+	872.89191	320.9
[M]-	872.89301	320.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.89974

322.5

[M+Na]+

895.88168

323.1

[M-H]-

871.88518

297.9

[M+NH4]+

890.92628

320.3

[M+K]+

911.85562

334.5

[M+H-H2O]+

855.88972

318.8

[M+HCOO]-

917.89066

314.0

[M+CH3COO]-

931.90631

316.6

[M+Na-2H]-

893.86713

297.2

[M]+

872.89191

320.9

[M]-

872.89301

320.9

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-heptatriaconta-18z-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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