PubChemLite - Fe(iii)-petrobactin (C34H50N6O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)C2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O

InChI

InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)

InChIKey

GKIMOVAPSAVJHZ-UHFFFAOYSA-N

Compound name

4-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-[2-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid

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]+	719.36104	252.6
[M+Na]+	741.34298	254.1
[M-H]-	717.34648	251.3
[M+NH4]+	736.38758	254.1
[M+K]+	757.31692	250.9
[M+H-H2O]+	701.35102	233.0
[M+HCOO]-	763.35196	255.2
[M+CH3COO]-	777.36761	289.5
[M+Na-2H]-	739.32843	284.6
[M]+	718.35321	274.9
[M]-	718.35431	274.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.36104

252.6

[M+Na]+

741.34298

254.1

[M-H]-

717.34648

251.3

[M+NH4]+

736.38758

254.1

[M+K]+

757.31692

250.9

[M+H-H2O]+

701.35102

233.0

[M+HCOO]-

763.35196

255.2

[M+CH3COO]-

777.36761

289.5

[M+Na-2H]-

739.32843

284.6

[M]+

718.35321

274.9

[M]-

718.35431

274.9

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

Fe(iii)-petrobactin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe