CID 136948343

Diguanosine hexaphosphate

Structural Information

Molecular Formula
C20H31N10O30P7
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)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=C(NC2=O)N
InChI
InChI=1S/C20H31N10O30P7/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(53-17)1-51-61(37,38)55-63(41,42)57-65(45,46)59-67(49,50)60-66(47,48)58-64(43,44)56-62(39,40)52-2-6-10(32)12(34)18(54-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
SUBCCLLJUFUQFC-MHARETSRSA-N
Compound name
bis[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1107.9371 Da
Monoisotopic Mass

-13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.9444 275.0
[M+Na]+ 1130.9263 281.9
[M-H]- 1106.9298 276.6
[M+NH4]+ 1125.9709 275.6
[M+K]+ 1146.9003 278.0
[M+H-H2O]+ 1090.9344 265.8
[M+HCOO]- 1152.9353 276.4
[M+CH3COO]- 1166.9510 278.7
[M+Na-2H]- 1128.9118 264.7
[M]+ 1107.9366 253.0
[M]- 1107.9376 253.0
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.