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]+ 858.558676 283.1
[M+Na]+ 880.540618 277.8
[M-H]- 856.544124 277.6
[M+NH4]+ 875.585223 295.6
[M+K]+ 896.514558 263.3
[M+H-H2O]+ 840.548660 259.1
[M+HCOO]- 902.549601 287.6
[M+CH3COO]- 916.565251 306.7
[M+Na-2H]- 878.526066 300.0
[M]+ 857.55085142 299.1
[M]- 857.55194858 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.