CID 135509074

6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin

Structural Information

Molecular Formula
C17H24N10O17P4
SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1
InChIKey
ZKRKFZJAQKKHKL-SUGPNEFASA-N
Compound name
[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

764.02716 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.03444 239.8
[M+Na]+ 787.01638 244.5
[M-H]- 763.01988 230.9
[M+NH4]+ 782.06098 237.8
[M+K]+ 802.99032 236.6
[M+H-H2O]+ 747.02442 223.9
[M+HCOO]- 809.02536 239.5
[M+CH3COO]- 823.04101 243.1
[M+Na-2H]- 785.00183 223.6
[M]+ 764.02661 228.6
[M]- 764.02771 228.6
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