CID 3060483

Mildiomycin b

Structural Information

Molecular Formula
C18H27BrN8O8
SMILES
C1=CC(OC(C1NC(=O)C(CO)N)C(CC(CN=C(N)N)O)(C(=O)O)O)N2C=C(C(=NC2=O)N)Br
InChI
InChI=1S/C18H27BrN8O8/c19-8-5-27(17(33)26-13(8)21)11-2-1-10(25-14(30)9(20)6-28)12(35-11)18(34,15(31)32)3-7(29)4-24-16(22)23/h1-2,5,7,9-12,28-29,34H,3-4,6,20H2,(H,25,30)(H,31,32)(H2,21,26,33)(H4,22,23,24)
InChIKey
OKTYUQWLOZTONY-UHFFFAOYSA-N
Compound name
2-[6-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-[(2-amino-3-hydroxypropanoyl)amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2,4-dihydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1135 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.12078 227.0
[M+Na]+ 585.10272 227.1
[M-H]- 561.10622 221.8
[M+NH4]+ 580.14732 227.3
[M+K]+ 601.07666 225.5
[M+H-H2O]+ 545.11076 211.0
[M+HCOO]- 607.11170 229.0
[M+CH3COO]- 621.12735 257.7
[M+Na-2H]- 583.08817 252.2
[M]+ 562.11295 246.6
[M]- 562.11405 246.6
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.