Ozdqsqoklpxyhf-uhfffaoysa-n (C30H54N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC=CCC(CC1=NC(CO1)(CO)CO)C2=NC(CO2)(CO)CO

InChI

InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(28-32-30(22-35,23-36)25-38-28)19-27-31-29(20-33,21-34)24-37-27/h16-17,26,33-36H,2-15,18-25H2,1H3

InChIKey

OZDQSQOKLPXYHF-UHFFFAOYSA-N

Compound name

[2-[2-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]icos-4-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol

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]+	539.405476	234.6
[M+Na]+	561.387418	233.0
[M-H]-	537.390924	231.7
[M+NH4]+	556.432023	239.0
[M+K]+	577.361358	229.2
[M+H-H2O]+	521.395460	227.3
[M+HCOO]-	583.396401	242.1
[M+CH3COO]-	597.412051	238.6
[M+Na-2H]-	559.372866	229.0
[M]+	538.39765142	241.5
[M]-	538.39874858	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.405476

234.6

[M+Na]+

561.387418

233.0

[M-H]-

537.390924

231.7

[M+NH4]+

556.432023

239.0

[M+K]+

577.361358

229.2

[M+H-H2O]+

521.395460

227.3

[M+HCOO]-

583.396401

242.1

[M+CH3COO]-

597.412051

238.6

[M+Na-2H]-

559.372866

229.0

[M]+

538.39765142

241.5

[M]-

538.39874858

241.5

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

Ozdqsqoklpxyhf-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe