CID 172879980

4'-dcmp-kanamycin a

Structural Information

Molecular Formula
C27H48N7O17P
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(=NC4=O)N)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/C27H48N7O17P/c28-5-11-24(51-52(43,44)45-7-13-10(36)4-15(46-13)34-2-1-14(31)33-27(34)42)19(39)20(40)26(47-11)50-23-9(30)3-8(29)22(21(23)41)49-25-18(38)16(32)17(37)12(6-35)48-25/h1-2,8-13,15-26,35-41H,3-7,28-30,32H2,(H,43,44)(H2,31,33,42)/t8-,9+,10+,11-,12-,13-,15-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-/m1/s1
InChIKey
SRQASKPKPXMGCS-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-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.2844 Da
Monoisotopic Mass

-12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.29168 261.2
[M+Na]+ 796.27362 260.6
[M-H]- 772.27712 255.2
[M+NH4]+ 791.31822 260.7
[M+K]+ 812.24756 266.9
[M+H-H2O]+ 756.28166 252.3
[M+HCOO]- 818.28260 261.7
[M+CH3COO]- 832.29825 265.0
[M+Na-2H]- 794.25907 285.5
[M]+ 773.28385 262.2
[M]- 773.28495 262.2
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.