CID 157049283

6-o-guanylylstreptomycin

Structural Information

Molecular Formula
C31H51N12O19P
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)O)N=C(N)N)O)N=C(N)N)O[C@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)NC)(C=O)O
InChI
InChI=1S/C31H51N12O19P/c1-7-31(53,5-45)22(61-26-12(37-2)17(49)14(46)8(3-44)59-26)27(57-7)60-20-10(39-28(32)33)16(48)11(40-29(34)35)21(19(20)51)62-63(54,55)56-4-9-15(47)18(50)25(58-9)43-6-38-13-23(43)41-30(36)42-24(13)52/h5-12,14-22,25-27,37,44,46-51,53H,3-4H2,1-2H3,(H,54,55)(H4,32,33,39)(H4,34,35,40)(H3,36,41,42,52)/t7-,8-,9+,10-,11+,12-,14-,15+,16-,17-,18+,19-,20+,21-,22-,25+,26-,27-,31+/m0/s1
InChIKey
DLHWUVGNCLQQJH-PSFJNKIMSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.3131 Da
Monoisotopic Mass

-13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.32038 286.3
[M+Na]+ 949.30232 284.6
[M-H]- 925.30582 282.5
[M+NH4]+ 944.34692 285.9
[M+K]+ 965.27626 296.0
[M+H-H2O]+ 909.31036 275.5
[M+HCOO]- 971.31130 285.8
[M+CH3COO]- 985.32695 288.0
[M+Na-2H]- 947.28777 305.5
[M]+ 926.31255 288.4
[M]- 926.31365 288.4
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.