CID 172879916

4'-tmp-kanamycin a

Structural Information

Molecular Formula
C28H49N6O18P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)N)O)N)N)CN)O
InChI
InChI=1S/C28H49N6O18P/c1-8-5-34(28(43)33-25(8)42)15-3-11(36)14(47-15)7-46-53(44,45)52-24-12(4-29)48-27(20(40)19(24)39)51-23-10(31)2-9(30)22(21(23)41)50-26-18(38)16(32)17(37)13(6-35)49-26/h5,9-24,26-27,35-41H,2-4,6-7,29-32H2,1H3,(H,44,45)(H,33,42,43)/t9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23-,24-,26-,27-/m1/s1
InChIKey
KXIWLXQHONDFCY-QGDAOXSKSA-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)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.2841 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.29138 262.4
[M+Na]+ 811.27332 262.1
[M-H]- 787.27682 256.9
[M+NH4]+ 806.31792 262.0
[M+K]+ 827.24726 266.7
[M+H-H2O]+ 771.28136 254.1
[M+HCOO]- 833.28230 263.0
[M+CH3COO]- 847.29795 266.3
[M+Na-2H]- 809.25877 285.2
[M]+ 788.28355 262.1
[M]- 788.28465 262.1
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.