PubChemLite - 34-carboxy-(tritriacont-9z-enyl) palmitoleate (C50H94O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H94O4/c1-2-3-4-5-6-7-8-28-32-35-38-41-44-47-50(53)54-48-45-42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-31-34-37-40-43-46-49(51)52/h7-8,23,25H,2-6,9-22,24,26-48H2,1H3,(H,51,52)/b8-7-,25-23-

InChIKey

VLMHZJCXHCVEFF-ZSCFUUIFSA-N

Compound name

(Z)-34-[(Z)-hexadec-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]+	759.72248	295.3
[M+Na]+	781.70442	298.5
[M-H]-	757.70792	275.1
[M+NH4]+	776.74902	295.2
[M+K]+	797.67836	304.6
[M+H-H2O]+	741.71246	293.2
[M+HCOO]-	803.71340	295.8
[M+CH3COO]-	817.72905	294.8
[M+Na-2H]-	779.68987	273.9
[M]+	758.71465	294.1
[M]-	758.71575	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.72248

295.3

[M+Na]+

781.70442

298.5

[M-H]-

757.70792

275.1

[M+NH4]+

776.74902

295.2

[M+K]+

797.67836

304.6

[M+H-H2O]+

741.71246

293.2

[M+HCOO]-

803.71340

295.8

[M+CH3COO]-

817.72905

294.8

[M+Na-2H]-

779.68987

273.9

[M]+

758.71465

294.1

[M]-

758.71575

294.1

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) palmitoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe