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 283.1
[M+Na]+ 880.54062 277.8
[M-H]- 856.54412 277.6
[M+NH4]+ 875.58522 295.6
[M+K]+ 896.51456 263.3
[M+H-H2O]+ 840.54866 259.1
[M+HCOO]- 902.54960 287.6
[M+CH3COO]- 916.56525 306.7
[M+Na-2H]- 878.52607 300.0
[M]+ 857.55085 299.1
[M]- 857.55195 299.1
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.