Deferoxamine (C25H48N6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O

InChI

InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)

InChIKey

UBQYURCVBFRUQT-UHFFFAOYSA-N

Compound name

N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide

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]+	561.360606	239.5
[M+Na]+	583.342548	254.6
[M-H]-	559.346054	253.0
[M+NH4]+	578.387153	247.8
[M+K]+	599.316488	247.1
[M+H-H2O]+	543.350590	238.7
[M+HCOO]-	605.351531	225.2
[M+CH3COO]-	619.367181	269.9
[M+Na-2H]-	581.327996	230.0
[M]+	560.35278142	226.2
[M]-	560.35387858	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.360606

239.5

[M+Na]+

583.342548

254.6

[M-H]-

559.346054

253.0

[M+NH4]+

578.387153

247.8

[M+K]+

599.316488

247.1

[M+H-H2O]+

543.350590

238.7

[M+HCOO]-

605.351531

225.2

[M+CH3COO]-

619.367181

269.9

[M+Na-2H]-

581.327996

230.0

[M]+

560.35278142

226.2

[M]-

560.35387858

226.2

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

Deferoxamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe