PubChemLite - 2-eicosyl-3-hydroxy-hentetraconta-20z-enoic acid (C61H120O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC)C(=O)O)O

InChI

InChI=1S/C61H120O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60(62)59(61(63)64)57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h32-33,59-60,62H,3-31,34-58H2,1-2H3,(H,63,64)/b33-32-

InChIKey

CNJOHXKRMSXVBH-KARKAFJISA-N

Compound name

(Z)-3-hydroxy-2-icosylhentetracont-20-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]+	901.93105	328.1
[M+Na]+	923.91299	328.5
[M-H]-	899.91649	302.9
[M+NH4]+	918.95759	326.0
[M+K]+	939.88693	340.6
[M+H-H2O]+	883.92103	324.3
[M+HCOO]-	945.92197	319.0
[M+CH3COO]-	959.93762	321.5
[M+Na-2H]-	921.89844	302.2
[M]+	900.92322	326.8
[M]-	900.92432	326.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.93105

328.1

[M+Na]+

923.91299

328.5

[M-H]-

899.91649

302.9

[M+NH4]+

918.95759

326.0

[M+K]+

939.88693

340.6

[M+H-H2O]+

883.92103

324.3

[M+HCOO]-

945.92197

319.0

[M+CH3COO]-

959.93762

321.5

[M+Na-2H]-

921.89844

302.2

[M]+

900.92322

326.8

[M]-

900.92432

326.8

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-hentetraconta-20z-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe