CID 135398627

Guanosine diphosphate mannose

Structural Information

Molecular Formula
C16H25N5O16P2
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
InChIKey
MVMSCBBUIHUTGJ-GDJBGNAASA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

393
References

3842
Patents

605.07715 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.084426 218.8
[M+Na]+ 628.066368 221.0
[M-H]- 604.069874 212.1
[M+NH4]+ 623.110973 217.8
[M+K]+ 644.040308 221.3
[M+H-H2O]+ 588.074410 207.0
[M+HCOO]- 650.075351 219.9
[M+CH3COO]- 664.091001 224.3
[M+Na-2H]- 626.051816 217.1
[M]+ 605.07660142 210.6
[M]- 605.07769858 210.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe