PubChemLite - 15655-33-1 (C58H111NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C58H111NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-59-58(52-62-55,53-63-56(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-64-57(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3

InChIKey

BPUYDDKNZNJELI-UHFFFAOYSA-N

Compound name

[2-heptadecyl-4-(octadecanoyloxymethyl)-5H-1,3-oxazol-4-yl]methyl octadecanoate

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]+	902.85353	323.4
[M+Na]+	924.83547	331.1
[M-H]-	900.83897	304.1
[M+NH4]+	919.88007	329.1
[M+K]+	940.80941	336.9
[M+H-H2O]+	884.84351	326.3
[M+HCOO]-	946.84445	329.2
[M+CH3COO]-	960.86010	319.5
[M+Na-2H]-	922.82092	300.5
[M]+	901.84570	326.9
[M]-	901.84680	326.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

902.85353

323.4

[M+Na]+

924.83547

331.1

[M-H]-

900.83897

304.1

[M+NH4]+

919.88007

329.1

[M+K]+

940.80941

336.9

[M+H-H2O]+

884.84351

326.3

[M+HCOO]-

946.84445

329.2

[M+CH3COO]-

960.86010

319.5

[M+Na-2H]-

922.82092

300.5

[M]+

901.84570

326.9

[M]-

901.84680

326.9

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

15655-33-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe