PubChemLite - 2-tetracosyl-3-hydroxy-hentetraconta-20z-enoic acid (C65H128O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C65H128O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64(66)63(65(67)68)61-59-57-55-53-51-49-47-45-43-41-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,63-64,66H,3-33,36-62H2,1-2H3,(H,67,68)/b35-34-

InChIKey

SRFVGUHOSYVHKF-KNWKATPGSA-N

Compound name

(Z)-3-hydroxy-2-tetracosylhentetracont-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]+	957.99358	339.2
[M+Na]+	979.97552	339.0
[M-H]-	955.97902	312.5
[M+NH4]+	975.02012	337.1
[M+K]+	995.94946	352.7
[M+H-H2O]+	939.98356	335.1
[M+HCOO]-	1001.9845	328.8
[M+CH3COO]-	1016.0002	331.0
[M+Na-2H]-	977.96097	311.9
[M]+	956.98575	338.3
[M]-	956.98685	338.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.99358

339.2

[M+Na]+

979.97552

339.0

[M-H]-

955.97902

312.5

[M+NH4]+

975.02012

337.1

[M+K]+

995.94946

352.7

[M+H-H2O]+

939.98356

335.1

[M+HCOO]-

1001.9845

328.8

[M+CH3COO]-

1016.0002

331.0

[M+Na-2H]-

977.96097

311.9

[M]+

956.98575

338.3

[M]-

956.98685

338.3

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

2-tetracosyl-3-hydroxy-hentetraconta-20z-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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