CID 172879967

4'-dump-kanamycin a

Structural Information

Molecular Formula
C27H47N6O18P
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)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)N)O)N
InChI
InChI=1S/C27H47N6O18P/c28-5-11-24(51-52(43,44)45-7-13-10(35)4-15(46-13)33-2-1-14(36)32-27(33)42)19(39)20(40)26(47-11)50-23-9(30)3-8(29)22(21(23)41)49-25-18(38)16(31)17(37)12(6-34)48-25/h1-2,8-13,15-26,34-35,37-41H,3-7,28-31H2,(H,43,44)(H,32,36,42)/t8-,9+,10+,11-,12-,13-,15-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-/m1/s1
InChIKey
YOOSKHIDTLQQMI-NJJBPVAMSA-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)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.26843 Da
Monoisotopic Mass

-11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.27571 258.6
[M+Na]+ 797.25765 258.0
[M-H]- 773.26115 252.8
[M+NH4]+ 792.30225 258.0
[M+K]+ 813.23159 263.1
[M+H-H2O]+ 757.26569 250.0
[M+HCOO]- 819.26663 259.1
[M+CH3COO]- 833.28228 262.5
[M+Na-2H]- 795.24310 280.8
[M]+ 774.26788 257.8
[M]- 774.26898 257.8
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.