CID 172879991

4'-guanylamikacin

Structural Information

Molecular Formula
C32H55N10O20P
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N
InChI
InChI=1S/C32H55N10O20P/c33-2-1-10(44)27(52)39-9-3-8(35)23(22(51)24(9)61-30-18(47)14(36)16(45)12(5-43)59-30)60-31-21(50)19(48)25(11(4-34)58-31)62-63(54,55)56-6-13-17(46)20(49)29(57-13)42-7-38-15-26(42)40-32(37)41-28(15)53/h7-14,16-25,29-31,43-51H,1-6,33-36H2,(H,39,52)(H,54,55)(H3,37,40,41,53)/t8-,9+,10-,11+,12+,13+,14-,16+,17+,18+,19+,20+,21+,22-,23+,24-,25+,29+,30+,31+/m0/s1
InChIKey
PWEIJWIYYNADHC-QAJYJFLISA-N
Compound name
[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-6-amino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-2-hydroxycyclohexyl]oxy-2-(aminomethyl)-4,5-dihydroxyoxan-3-yl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.3332 Da
Monoisotopic Mass

-14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.34048 285.4
[M+Na]+ 953.32242 283.7
[M-H]- 929.32592 280.2
[M+NH4]+ 948.36702 284.5
[M+K]+ 969.29636 292.1
[M+H-H2O]+ 913.33046 275.2
[M+HCOO]- 975.33140 284.6
[M+CH3COO]- 989.34705 287.0
[M+Na-2H]- 951.30787 304.6
[M]+ 930.33265 285.8
[M]- 930.33375 285.8
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.