PubChemLite - Didehydroxymycobactin 838 (C47H75N5O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC/C=C\C(=O)NCCCCC(C(=O)OC(C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)C3=CC=CC=C3O)C

InChI

InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-

InChIKey

JLBSVDZUWJLOCF-GTWSWNCMSA-N

Compound name

[4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-icos-2-enoyl]amino]hexanoate

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]+	838.56888	300.1
[M+Na]+	860.55082	297.1
[M+NH4]+	855.59542	291.4
[M+K]+	876.52476	296.1
[M-H]-	836.55432	290.2
[M+Na-2H]-	858.53627	295.1
[M]+	837.56105	291.5
[M]-	837.56215	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.56888

300.1

[M+Na]+

860.55082

297.1

[M+NH4]+

855.59542

291.4

[M+K]+

876.52476

296.1

[M-H]-

836.55432

290.2

[M+Na-2H]-

858.53627

295.1

[M]+

837.56105

291.5

[M]-

837.56215

291.5

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

Didehydroxymycobactin 838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe