CID 172879977

4'-dgmp-kanamycin a

Structural Information

Molecular Formula
C28H48N9O17P
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[C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)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/C28H48N9O17P/c29-3-10-23(54-55(46,47)48-5-12-9(39)2-13(49-12)37-6-34-15-24(37)35-28(33)36-25(15)45)18(42)19(43)27(50-10)53-22-8(31)1-7(30)21(20(22)44)52-26-17(41)14(32)16(40)11(4-38)51-26/h6-14,16-23,26-27,38-44H,1-5,29-32H2,(H,46,47)(H3,33,35,36,45)/t7-,8+,9+,10-,11-,12-,13-,14+,16-,17-,18-,19-,20-,21+,22-,23-,26-,27-/m1/s1
InChIKey
WENNPZFRHIGQCJ-KRDQRBGESA-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,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.2906 Da
Monoisotopic Mass

-12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.29788 264.2
[M+Na]+ 836.27982 264.2
[M-H]- 812.28332 256.6
[M+NH4]+ 831.32442 263.4
[M+K]+ 852.25376 271.9
[M+H-H2O]+ 796.28786 254.6
[M+HCOO]- 858.28880 264.1
[M+CH3COO]- 872.30445 267.2
[M+Na-2H]- 834.26527 279.4
[M]+ 813.29005 265.5
[M]- 813.29115 265.5
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.