PubChemLite - Synechobactin c (C22H40N4O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H40N4O9/c1-3-4-5-6-7-10-20(30)26(35)14-9-12-24-19(29)16-22(33,21(31)32)15-18(28)23-11-8-13-25(34)17(2)27/h33-35H,3-16H2,1-2H3,(H,23,28)(H,24,29)(H,31,32)

InChIKey

LPWDCGVTZOZWBF-UHFFFAOYSA-N

Compound name

2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-2-hydroxy-4-[3-[hydroxy(octanoyl)amino]propylamino]-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]+	505.28682	221.0
[M+Na]+	527.26876	231.7
[M-H]-	503.27226	232.8
[M+NH4]+	522.31336	228.5
[M+K]+	543.24270	226.0
[M+H-H2O]+	487.27680	218.5
[M+HCOO]-	549.27774	212.2
[M+CH3COO]-	563.29339	249.5
[M+Na-2H]-	525.25421	211.5
[M]+	504.27899	212.6
[M]-	504.28009	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.28682

221.0

[M+Na]+

527.26876

231.7

[M-H]-

503.27226

232.8

[M+NH4]+

522.31336

228.5

[M+K]+

543.24270

226.0

[M+H-H2O]+

487.27680

218.5

[M+HCOO]-

549.27774

212.2

[M+CH3COO]-

563.29339

249.5

[M+Na-2H]-

525.25421

211.5

[M]+

504.27899

212.6

[M]-

504.28009

212.6

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

Synechobactin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe