PubChemLite - P-scn-bn-deferoxamine (C33H52N8O8S2)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=S)NC1=CC=C(C=C1)N=C=S)O)O)O

InChI

InChI=1S/C33H52N8O8S2/c1-26(42)39(47)22-8-2-5-19-34-29(43)15-17-31(45)40(48)23-9-3-6-20-35-30(44)16-18-32(46)41(49)24-10-4-7-21-36-33(51)38-28-13-11-27(12-14-28)37-25-50/h11-14,47-49H,2-10,15-24H2,1H3,(H,34,43)(H,35,44)(H2,36,38,51)

InChIKey

HBAYEVATSBINBX-UHFFFAOYSA-N

Compound name

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-isothiocyanatophenyl)carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide

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]+	753.34224	284.8
[M+Na]+	775.32418	309.6
[M+NH4]+	770.36878	296.6
[M+K]+	791.29812	300.7
[M-H]-	751.32768	301.1
[M+Na-2H]-	773.30963	294.2
[M]+	752.33441	294.8
[M]-	752.33551	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.34224

284.8

[M+Na]+

775.32418

309.6

[M+NH4]+

770.36878

296.6

[M+K]+

791.29812

300.7

[M-H]-

751.32768

301.1

[M+Na-2H]-

773.30963

294.2

[M]+

752.33441

294.8

[M]-

752.33551

294.8

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

P-scn-bn-deferoxamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe