PubChemLite - Desferrioxamine d1 (C27H50N6O9)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O

InChI

InChI=1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)

InChIKey

IEYBTYRDMTXDKO-UHFFFAOYSA-N

Compound name

N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-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]+	603.37123	248.4
[M+Na]+	625.35317	263.9
[M-H]-	601.35667	264.3
[M+NH4]+	620.39777	260.2
[M+K]+	641.32711	257.5
[M+H-H2O]+	585.36121	248.6
[M+HCOO]-	647.36215	232.5
[M+CH3COO]-	661.37780	277.3
[M+Na-2H]-	623.33862	239.1
[M]+	602.36340	236.7
[M]-	602.36450	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.37123

248.4

[M+Na]+

625.35317

263.9

[M-H]-

601.35667

264.3

[M+NH4]+

620.39777

260.2

[M+K]+

641.32711

257.5

[M+H-H2O]+

585.36121

248.6

[M+HCOO]-

647.36215

232.5

[M+CH3COO]-

661.37780

277.3

[M+Na-2H]-

623.33862

239.1

[M]+

602.36340

236.7

[M]-

602.36450

236.7

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

Desferrioxamine d1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe