CID 3045994

Antibiotic ll bb 547-beta

Structural Information

Molecular Formula
C26H45N15O10
SMILES
CNC(CCN=C(N)N)CC(=O)NC1CNC(=O)C(NC(=O)/C(=C\NC(=O)N)/NC(=O)C(NC(=O)C(NC1=O)CO)CO)C2CC(N=C(N2)N)O
InChI
InChI=1S/C26H45N15O10/c1-31-10(2-3-32-24(27)28)4-16(44)35-12-6-33-23(50)18(11-5-17(45)40-25(29)39-11)41-20(47)13(7-34-26(30)51)36-21(48)14(8-42)38-22(49)15(9-43)37-19(12)46/h7,10-12,14-15,17-18,31,42-43,45H,2-6,8-9H2,1H3,(H,33,50)(H,35,44)(H,36,48)(H,37,46)(H,38,49)(H,41,47)(H4,27,28,32)(H3,29,39,40)(H3,30,34,51)/b13-7+
InChIKey
WXHGVZMTCYBKFX-NTUHNPAUSA-N
Compound name
N-[(6E)-3-(2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl)-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.3474 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.35468 247.8
[M+Na]+ 750.33662 253.1
[M+NH4]+ 745.38122 253.2
[M+K]+ 766.31056 247.7
[M-H]- 726.34012 246.4
[M+Na-2H]- 748.32207 263.5
[M]+ 727.34685 251.6
[M]- 727.34795 251.6
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.