PubChemLite - Synechobactin b (C24H44N4O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H44N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h35-37H,3-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)

InChIKey

DCRDXSPHBGCFJE-UHFFFAOYSA-N

Compound name

2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[decanoyl(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]+	533.31813	227.7
[M+Na]+	555.30007	238.1
[M-H]-	531.30357	238.7
[M+NH4]+	550.34467	235.1
[M+K]+	571.27401	233.2
[M+H-H2O]+	515.30811	225.0
[M+HCOO]-	577.30905	218.1
[M+CH3COO]-	591.32470	255.0
[M+Na-2H]-	553.28552	217.3
[M]+	532.31030	219.3
[M]-	532.31140	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.31813

227.7

[M+Na]+

555.30007

238.1

[M-H]-

531.30357

238.7

[M+NH4]+

550.34467

235.1

[M+K]+

571.27401

233.2

[M+H-H2O]+

515.30811

225.0

[M+HCOO]-

577.30905

218.1

[M+CH3COO]-

591.32470

255.0

[M+Na-2H]-

553.28552

217.3

[M]+

532.31030

219.3

[M]-

532.31140

219.3

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

Synechobactin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe