CID 172879989

4'-guanylkanamycin a

Structural Information

Molecular Formula
C28H48N9O18P
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)N
InChI
InChI=1S/C28H48N9O18P/c29-2-8-22(55-56(47,48)49-4-10-14(40)17(43)25(50-10)37-5-34-12-23(37)35-28(33)36-24(12)46)16(42)18(44)27(51-8)54-21-7(31)1-6(30)20(19(21)45)53-26-15(41)11(32)13(39)9(3-38)52-26/h5-11,13-22,25-27,38-45H,1-4,29-32H2,(H,47,48)(H3,33,35,36,46)/t6-,7+,8-,9-,10-,11+,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,25-,26-,27-/m1/s1
InChIKey
CIDWWJMDVVUBBR-XLPUDEFSSA-N
Compound name
[(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.2855 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.29278 266.7
[M+Na]+ 852.27472 266.7
[M-H]- 828.27822 259.5
[M+NH4]+ 847.31932 265.9
[M+K]+ 868.24866 274.5
[M+H-H2O]+ 812.28276 257.8
[M+HCOO]- 874.28370 266.7
[M+CH3COO]- 888.29935 269.6
[M+Na-2H]- 850.26017 282.4
[M]+ 829.28495 267.1
[M]- 829.28605 267.1
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.