CID 136948342

Guanosine triphosphate adenosine

Structural Information

Molecular Formula
C20H27N10O17P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4C(C([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N
InChI
InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)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)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10?,11?,12?,13?,18-,19-/m1/s1
InChIKey
PMJUJCUPNRCBNP-KNKPYYCGSA-N
Compound name
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.07684 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.08412 238.5
[M+Na]+ 795.06606 243.7
[M-H]- 771.06956 230.8
[M+NH4]+ 790.11066 237.7
[M+K]+ 811.04000 243.8
[M+H-H2O]+ 755.07410 224.9
[M+HCOO]- 817.07504 239.1
[M+CH3COO]- 831.09069 242.7
[M+Na-2H]- 793.05151 220.3
[M]+ 772.07629 232.5
[M]- 772.07739 232.5
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.