PubChemLite - 960594-30-3 (C51H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C51H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-47-49(52)48-56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49,52H,3-16,21-48H2,1-2H3/b19-17-,20-18-

InChIKey

HGIPHBBXRGIBNW-CLFAGFIQSA-N

Compound name

[2-hydroxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate

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]+	789.73305	303.9
[M+Na]+	811.71499	303.9
[M+NH4]+	806.75959	304.1
[M+K]+	827.68893	306.3
[M-H]-	787.71849	285.7
[M+Na-2H]-	809.70044	298.7
[M]+	788.72522	299.5
[M]-	788.72632	299.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.73305

303.9

[M+Na]+

811.71499

303.9

[M+NH4]+

806.75959

304.1

[M+K]+

827.68893

306.3

[M-H]-

787.71849

285.7

[M+Na-2H]-

809.70044

298.7

[M]+

788.72522

299.5

[M]-

788.72632

299.5

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

960594-30-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe