CID 439926

N(6')-acetylkanamycin b(4+)

Structural Information

Molecular Formula
C20H39N5O11
SMILES
CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N)O)O
InChI
InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1
InChIKey
JVNRAWAXQAGKBK-HLIGCJFYSA-N
Compound name
N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2S,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-3,4-dihydroxyoxan-2-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2646 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.27188 221.5
[M+Na]+ 548.25382 220.7
[M-H]- 524.25732 213.8
[M+NH4]+ 543.29842 221.2
[M+K]+ 564.22776 225.8
[M+H-H2O]+ 508.26186 211.4
[M+HCOO]- 570.26280 223.2
[M+CH3COO]- 584.27845 227.5
[M+Na-2H]- 546.23927 254.7
[M]+ 525.26405 229.5
[M]- 525.26515 229.5
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.