CID 71296164

2'-oxokanamycin(4+)

Structural Information

Molecular Formula
C18H34N4O11
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)CN)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
InChI
InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1
InChIKey
FQALWUBUOWECTR-WSWRBCCJSA-N
Compound name
(2R,4S,5S,6R)-6-(aminomethyl)-2-[(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-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

482.2224 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.22968 212.1
[M+Na]+ 505.21162 212.0
[M-H]- 481.21512 203.7
[M+NH4]+ 500.25622 211.7
[M+K]+ 521.18556 216.2
[M+H-H2O]+ 465.21966 202.7
[M+HCOO]- 527.22060 214.0
[M+CH3COO]- 541.23625 218.5
[M+Na-2H]- 503.19707 242.8
[M]+ 482.22185 217.1
[M]- 482.22295 217.1
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.