CID 439926

N(6')-acetylkanamycin b

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]+ 526.271876 221.5
[M+Na]+ 548.253818 220.7
[M-H]- 524.257324 213.8
[M+NH4]+ 543.298423 221.2
[M+K]+ 564.227758 225.8
[M+H-H2O]+ 508.261860 211.4
[M+HCOO]- 570.262801 223.2
[M+CH3COO]- 584.278451 227.5
[M+Na-2H]- 546.239266 254.7
[M]+ 525.26405142 229.5
[M]- 525.26514858 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

literature stripe

Patent stripe

No patent data available for this compound.