CID 136041710

Desferrimycobactin t

Structural Information

Molecular Formula
C46H75N5O10
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O)NC(=O)[C@@H]2COC(=N2)C3=CC=CC=C3O)O
InChI
InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1
InChIKey
FLJNVPAGIYBTDU-XWINOZFQSA-N
Compound name
[(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy(icosanoyl)amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

857.5514 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.55868 295.6
[M+Na]+ 880.54062 301.6
[M+NH4]+ 875.58522 298.4
[M+K]+ 896.51456 301.5
[M-H]- 856.54412 297.2
[M+Na-2H]- 878.52607 296.2
[M]+ 857.55085 297.7
[M]- 857.55195 297.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.