PubChemLite - Mycobactin (C27H37N5O10)

Structural Information

Molecular Formula

SMILES

C1CCN(C(=O)C(C1)NC(=O)CCOC(=O)C(CCCCCN(C=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O

InChI

InChI=1S/C27H37N5O10/c33-17-31(39)13-6-1-2-10-20(29-24(36)21-16-42-25(30-21)18-8-3-4-11-22(18)34)27(38)41-15-12-23(35)28-19-9-5-7-14-32(40)26(19)37/h3-4,8,11,17,19-21,34,39-40H,1-2,5-7,9-10,12-16H2,(H,28,35)(H,29,36)

InChIKey

HQYXQBFMMYIDEA-UHFFFAOYSA-N

Compound name

[3-[(1-hydroxy-2-oxoazepan-3-yl)amino]-3-oxopropyl] 7-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]heptanoate

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]+	592.26128	233.9
[M+Na]+	614.24322	228.7
[M-H]-	590.24672	238.9
[M+NH4]+	609.28782	230.8
[M+K]+	630.21716	236.6
[M+H-H2O]+	574.25126	221.7
[M+HCOO]-	636.25220	244.4
[M+CH3COO]-	650.26785	258.4
[M+Na-2H]-	612.22867	227.6
[M]+	591.25345	231.7
[M]-	591.25455	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.26128

233.9

[M+Na]+

614.24322

228.7

[M-H]-

590.24672

238.9

[M+NH4]+

609.28782

230.8

[M+K]+

630.21716

236.6

[M+H-H2O]+

574.25126

221.7

[M+HCOO]-

636.25220

244.4

[M+CH3COO]-

650.26785

258.4

[M+Na-2H]-

612.22867

227.6

[M]+

591.25345

231.7

[M]-

591.25455

231.7

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

Mycobactin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe