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

9
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

patents stripe