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 256.0
[M+Na]+ 750.33662 250.6
[M-H]- 726.34012 240.3
[M+NH4]+ 745.38122 249.8
[M+K]+ 766.31056 242.8
[M+H-H2O]+ 710.34466 227.0
[M+HCOO]- 772.34560 250.6
[M+CH3COO]- 786.36125 253.7
[M+Na-2H]- 748.32207 270.3
[M]+ 727.34685 258.2
[M]- 727.34795 258.2
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.