PubChemLite - Cer(t20:0/20:0(2oh)) (C40H81NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38?,39-/m0/s1

InChIKey

MLJBEYTVZUALNI-JTSUEBPGSA-N

Compound name

2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]icosanamide

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]+	656.61873	275.1
[M+Na]+	678.60067	277.1
[M-H]-	654.60417	262.4
[M+NH4]+	673.64527	271.8
[M+K]+	694.57461	281.0
[M+H-H2O]+	638.60871	271.0
[M+HCOO]-	700.60965	262.2
[M+CH3COO]-	714.62530	273.0
[M+Na-2H]-	676.58612	254.7
[M]+	655.61090	268.5
[M]-	655.61200	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.61873

275.1

[M+Na]+

678.60067

277.1

[M-H]-

654.60417

262.4

[M+NH4]+

673.64527

271.8

[M+K]+

694.57461

281.0

[M+H-H2O]+

638.60871

271.0

[M+HCOO]-

700.60965

262.2

[M+CH3COO]-

714.62530

273.0

[M+Na-2H]-

676.58612

254.7

[M]+

655.61090

268.5

[M]-

655.61200

268.5

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

Cer(t20:0/20:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe