PubChemLite - Synechobactin a (C26H48N4O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H48N4O9/c1-3-4-5-6-7-8-9-10-11-14-24(34)30(39)18-13-16-28-23(33)20-26(37,25(35)36)19-22(32)27-15-12-17-29(38)21(2)31/h37-39H,3-20H2,1-2H3,(H,27,32)(H,28,33)(H,35,36)

InChIKey

PBPRFAHEEMSBKU-UHFFFAOYSA-N

Compound name

2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[dodecanoyl(hydroxy)amino]propylamino]-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]+	561.34938	234.3
[M+Na]+	583.33132	244.3
[M-H]-	559.33482	244.6
[M+NH4]+	578.37592	241.7
[M+K]+	599.30526	240.2
[M+H-H2O]+	543.33936	231.4
[M+HCOO]-	605.34030	223.9
[M+CH3COO]-	619.35595	260.5
[M+Na-2H]-	581.31677	223.1
[M]+	560.34155	226.0
[M]-	560.34265	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.34938

234.3

[M+Na]+

583.33132

244.3

[M-H]-

559.33482

244.6

[M+NH4]+

578.37592

241.7

[M+K]+

599.30526

240.2

[M+H-H2O]+

543.33936

231.4

[M+HCOO]-

605.34030

223.9

[M+CH3COO]-

619.35595

260.5

[M+Na-2H]-

581.31677

223.1

[M]+

560.34155

226.0

[M]-

560.34265

226.0

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

Synechobactin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe