PubChemLite - 34-carboxy-(tritriacont-9z-enyl) oleate (C52H98O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C52H98O4/c1-2-3-4-5-6-7-8-9-27-31-34-37-40-43-46-49-52(55)56-50-47-44-41-38-35-32-29-26-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-25-28-30-33-36-39-42-45-48-51(53)54/h9,24,26-27H,2-8,10-23,25,28-50H2,1H3,(H,53,54)/b26-24-,27-9-

InChIKey

JXESIIBVTYDBIB-BUMYNPPDSA-N

Compound name

(Z)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-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]+	787.75378	301.5
[M+Na]+	809.73572	304.4
[M-H]-	785.73922	280.5
[M+NH4]+	804.78032	301.3
[M+K]+	825.70966	311.3
[M+H-H2O]+	769.74376	299.2
[M+HCOO]-	831.74470	301.2
[M+CH3COO]-	845.76035	300.0
[M+Na-2H]-	807.72117	279.4
[M]+	786.74595	300.4
[M]-	786.74705	300.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.75378

301.5

[M+Na]+

809.73572

304.4

[M-H]-

785.73922

280.5

[M+NH4]+

804.78032

301.3

[M+K]+

825.70966

311.3

[M+H-H2O]+

769.74376

299.2

[M+HCOO]-

831.74470

301.2

[M+CH3COO]-

845.76035

300.0

[M+Na-2H]-

807.72117

279.4

[M]+

786.74595

300.4

[M]-

786.74705

300.4

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

34-carboxy-(tritriacont-9z-enyl) oleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe