CID 135441211

Guanosine hexaphosphate adenosine

Structural Information

Molecular Formula
C20H30N10O26P6
SMILES
C1=NC(=C2C(=N1)N(C=N2)[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)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/C20H30N10O26P6/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(50-18)1-48-57(36,37)52-59(40,41)54-61(44,45)56-62(46,47)55-60(42,43)53-58(38,39)49-2-7-11(32)13(34)19(51-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
QESDWYZADJGZRW-INFSMZHSSA-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,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1011.9758 Da
Monoisotopic Mass

-11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.9831 265.3
[M+Na]+ 1034.9650 272.0
[M-H]- 1010.9685 264.2
[M+NH4]+ 1030.0096 265.5
[M+K]+ 1050.9390 268.7
[M+H-H2O]+ 994.97306 254.5
[M+HCOO]- 1056.9740 266.5
[M+CH3COO]- 1070.9897 269.1
[M+Na-2H]- 1032.9505 250.7
[M]+ 1011.9753 246.9
[M]- 1011.9763 246.9
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.