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 276.2
[M+Na]+ 850.49368 270.7
[M-H]- 826.49718 270.8
[M+NH4]+ 845.53828 288.3
[M+K]+ 866.46762 256.6
[M+H-H2O]+ 810.50172 252.3
[M+HCOO]- 872.50266 281.6
[M+CH3COO]- 886.51831 301.1
[M+Na-2H]- 848.47913 292.9
[M]+ 827.50391 292.1
[M]- 827.50501 292.1
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.