CID 146014781

3-[(r)-glyceryl]-diphospho-5'-guanosine

Structural Information

Molecular Formula
C13H19N5O14P2
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H](C(=O)O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H,23,24)(H,25,26)(H,27,28)(H3,14,16,17,22)/t4-,5-,7-,8-,11-/m1/s1
InChIKey
UBONPDGCIQEDRL-QWEIRQIHSA-N
Compound name
(2R)-3-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.04034 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.04762 201.7
[M+Na]+ 554.02956 204.5
[M-H]- 530.03306 196.0
[M+NH4]+ 549.07416 201.0
[M+K]+ 570.00350 202.3
[M+H-H2O]+ 514.03760 186.5
[M+HCOO]- 576.03854 203.5
[M+CH3COO]- 590.05419 234.9
[M+Na-2H]- 552.01501 198.2
[M]+ 531.03979 197.5
[M]- 531.04089 197.5
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

No patent data available for this compound.