PubChemLite - 2-tetracosyl-3-hydroxy-nonatriaconta-20z-enoic acid (C63H124O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H124O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62(64)61(63(65)66)59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,61-62,64H,3-31,34-60H2,1-2H3,(H,65,66)/b33-32-

InChIKey

HITHOYKZNBEOGQ-KARKAFJISA-N

Compound name

(Z)-3-hydroxy-2-tetracosylnonatriacont-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]+	929.96238	333.7
[M+Na]+	951.94432	333.8
[M-H]-	927.94782	307.8
[M+NH4]+	946.98892	331.6
[M+K]+	967.91826	346.7
[M+H-H2O]+	911.95236	329.7
[M+HCOO]-	973.95330	323.9
[M+CH3COO]-	987.96895	326.3
[M+Na-2H]-	949.92977	307.1
[M]+	928.95455	332.6
[M]-	928.95565	332.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.96238

333.7

[M+Na]+

951.94432

333.8

[M-H]-

927.94782

307.8

[M+NH4]+

946.98892

331.6

[M+K]+

967.91826

346.7

[M+H-H2O]+

911.95236

329.7

[M+HCOO]-

973.95330

323.9

[M+CH3COO]-

987.96895

326.3

[M+Na-2H]-

949.92977

307.1

[M]+

928.95455

332.6

[M]-

928.95565

332.6

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-nonatriaconta-20z-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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