CID 5282099

Mycobactin s

Structural Information

Molecular Formula
C44H69N5O10
SMILES
CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O
InChI
InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/b28-17+
InChIKey
DQMISKWZRFJSGS-OGLMXYFKSA-N
Compound name
[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

143
References

0
Patents

827.50446 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.51174 288.2
[M+Na]+ 850.49368 294.7
[M+NH4]+ 845.53828 291.0
[M+K]+ 866.46762 294.1
[M-H]- 826.49718 291.0
[M+Na-2H]- 848.47913 289.1
[M]+ 827.50391 290.6
[M]- 827.50501 290.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.