CID 6857355

Kanamycin a 3'-phosphate(2+)

Structural Information

Molecular Formula
C18H37N4O14P
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)O)OP(=O)(O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
InChI
InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1
InChIKey
BYGWYFIZOSNIDM-CAFUKSGOSA-N
Compound name
[(2R,3R,4S,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-3,5-dihydroxyoxan-4-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

564.2044 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.21168 218.6
[M+Na]+ 587.19362 218.2
[M-H]- 563.19712 212.2
[M+NH4]+ 582.23822 218.2
[M+K]+ 603.16756 222.5
[M+H-H2O]+ 547.20166 209.4
[M+HCOO]- 609.20260 220.3
[M+CH3COO]- 623.21825 224.8
[M+Na-2H]- 585.17907 247.5
[M]+ 564.20385 217.9
[M]- 564.20495 217.9
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

patents stripe