CID 172879902

4'-damp-kanamycin a

Structural Information

Molecular Formula
C28H48N9O16P
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=C(N=CN=C54)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/C28H48N9O16P/c29-3-11-24(53-54(45,46)47-5-13-10(39)2-14(48-13)37-7-36-16-25(33)34-6-35-26(16)37)19(42)20(43)28(49-11)52-23-9(31)1-8(30)22(21(23)44)51-27-18(41)15(32)17(40)12(4-38)50-27/h6-15,17-24,27-28,38-44H,1-5,29-32H2,(H,45,46)(H2,33,34,35)/t8-,9+,10+,11-,12-,13-,14-,15+,17-,18-,19-,20-,21-,22+,23-,24-,27-,28-/m1/s1
InChIKey
JGCAXZWQJPYIEN-YEOFTBKZSA-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-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.29565 Da
Monoisotopic Mass

-11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.30293 263.2
[M+Na]+ 820.28487 263.4
[M-H]- 796.28837 255.3
[M+NH4]+ 815.32947 262.4
[M+K]+ 836.25881 271.0
[M+H-H2O]+ 780.29291 253.2
[M+HCOO]- 842.29385 263.3
[M+CH3COO]- 856.30950 266.4
[M+Na-2H]- 818.27032 278.2
[M]+ 797.29510 265.5
[M]- 797.29620 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.