CID 71464585

6''-o-carbamoylkanamycin a(4+)

Structural Information

Molecular Formula
C19H37N5O12
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)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)N)O)N)O)N
InChI
InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
InChIKey
PRWQRPNQDIKFBR-NOAMYHISSA-N
Compound name
[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2439 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.25118 219.8
[M+Na]+ 550.23312 218.6
[M-H]- 526.23662 212.0
[M+NH4]+ 545.27772 219.4
[M+K]+ 566.20706 224.3
[M+H-H2O]+ 510.24116 209.9
[M+HCOO]- 572.24210 221.4
[M+CH3COO]- 586.25775 225.7
[M+Na-2H]- 548.21857 252.7
[M]+ 527.24335 226.8
[M]- 527.24445 226.8
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.