CID 12850205

Mildiomycin

Structural Information

Molecular Formula
C19H30N8O9
SMILES
C1=C[C@@H](O[C@@H]([C@H]1NC(=O)[C@H](CO)N)C(CC(CN=C(N)N)O)(C(=O)O)O)N2C=C(C(=NC2=O)N)CO
InChI
InChI=1S/C19H30N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,28-30,35H,3-4,6-7,20H2,(H,25,31)(H,32,33)(H2,21,26,34)(H4,22,23,24)/t9?,10-,11-,12+,13-,19?/m0/s1
InChIKey
QKJJCZYFXJCKRX-HZHKWBLPSA-N
Compound name
2-[(2S,3S,6R)-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[(2S)-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

10
References

9319
Patents

514.21356 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.22084 212.1
[M+Na]+ 537.20278 216.0
[M+NH4]+ 532.24738 215.6
[M+K]+ 553.17672 212.0
[M-H]- 513.20628 208.4
[M+Na-2H]- 535.18823 229.3
[M]+ 514.21301 213.5
[M]- 514.21411 213.5
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

patents stripe