CID 71300712

Antibiotic z-1159-4

Structural Information

Molecular Formula
C16H32N4O9
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)CC(CN)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)N
InChI
InChI=1S/C16H32N4O9/c17-3-5(21)1-9(22)20-7-2-6(19)15(13(26)10(7)23)29-16-14(27)12(25)11(24)8(4-18)28-16/h5-8,10-16,21,23-27H,1-4,17-19H2,(H,20,22)/t5?,6-,7+,8+,10-,11+,12-,13+,14+,15+,16+/m0/s1
InChIKey
OGDYBYDLKLNMQK-YEZIURLSSA-N
Compound name
4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.21692 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22420 201.7
[M+Na]+ 447.20614 202.1
[M-H]- 423.20964 194.7
[M+NH4]+ 442.25074 201.7
[M+K]+ 463.18008 197.4
[M+H-H2O]+ 407.21418 189.6
[M+HCOO]- 469.21512 204.1
[M+CH3COO]- 483.23077 233.0
[M+Na-2H]- 445.19159 231.4
[M]+ 424.21637 210.8
[M]- 424.21747 210.8
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.