PubChemLite - Rhizobactin 1021 core (C16H28N4O9)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O

InChI

InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)

InChIKey

YILWWVUXGMGOAM-UHFFFAOYSA-N

Compound name

4-[3-[acetyl(hydroxy)amino]propylamino]-2-[2-[3-[acetyl(hydroxy)amino]propylamino]-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]+	421.19292	203.9
[M+Na]+	443.17486	216.1
[M+NH4]+	438.21946	212.9
[M+K]+	459.14880	210.5
[M-H]-	419.17836	215.1
[M+Na-2H]-	441.16031	215.1
[M]+	420.18509	209.1
[M]-	420.18619	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.19292

203.9

[M+Na]+

443.17486

216.1

[M+NH4]+

438.21946

212.9

[M+K]+

459.14880

210.5

[M-H]-

419.17836

215.1

[M+Na-2H]-

441.16031

215.1

[M]+

420.18509

209.1

[M]-

420.18619

209.1

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

Rhizobactin 1021 core

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe