PubChemLite - Cladamide (C42H85NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-39(45)41(47)38(37-44)43-42(48)40(46)36-34-32-30-27-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1

InChIKey

JFQXGMIAKMWZEK-QLLOZFISSA-N

Compound name

(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctacosan-2-yl]tetradecanamide

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]+	684.65004	281.4
[M+Na]+	706.63198	283.0
[M-H]-	682.63548	268.0
[M+NH4]+	701.67658	278.1
[M+K]+	722.60592	287.8
[M+H-H2O]+	666.64002	277.1
[M+HCOO]-	728.64096	267.8
[M+CH3COO]-	742.65661	278.3
[M+Na-2H]-	704.61743	260.2
[M]+	683.64221	274.9
[M]-	683.64331	274.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.65004

281.4

[M+Na]+

706.63198

283.0

[M-H]-

682.63548

268.0

[M+NH4]+

701.67658

278.1

[M+K]+

722.60592

287.8

[M+H-H2O]+

666.64002

277.1

[M+HCOO]-

728.64096

267.8

[M+CH3COO]-

742.65661

278.3

[M+Na-2H]-

704.61743

260.2

[M]+

683.64221

274.9

[M]-

683.64331

274.9

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

Cladamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe