PubChemLite - 15-palmitoylsolamin (C51H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(OC1=O)C)C2CCC(O2)C(CCCCCCCCCCCC)O

InChI

InChI=1S/C51H94O6/c1-4-6-8-10-12-14-16-17-18-24-28-32-36-40-50(53)57-48(39-35-31-27-23-20-19-21-25-29-33-37-45-43-44(3)55-51(45)54)49-42-41-47(56-49)46(52)38-34-30-26-22-15-13-11-9-7-5-2/h43-44,46-49,52H,4-42H2,1-3H3

InChIKey

GBSUIQLRRKMVMZ-UHFFFAOYSA-N

Compound name

[1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl] hexadecanoate

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]+	803.71228	294.5
[M+Na]+	825.69422	294.3
[M+NH4]+	820.73882	292.4
[M+K]+	841.66816	295.6
[M-H]-	801.69772	277.7
[M+Na-2H]-	823.67967	290.1
[M]+	802.70445	290.2
[M]-	802.70555	290.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.71228

294.5

[M+Na]+

825.69422

294.3

[M+NH4]+

820.73882

292.4

[M+K]+

841.66816

295.6

[M-H]-

801.69772

277.7

[M+Na-2H]-

823.67967

290.1

[M]+

802.70445

290.2

[M]-

802.70555

290.2

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

15-palmitoylsolamin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe