CID 501007

N1-benzyl-d3a-d3a-d3a-ether a

Structural Information

Molecular Formula
C45H54N20O17P3
SMILES
C1[C@H](O[C@H]([C@@H]1OP(=O)(O)OC[C@@H]2C[C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(O)OC[C@@H]5C[C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OCCOCN8C=NC9=C(N=CN=C98)N)N1C=NC2=C1N=C[N+](=C2N)CC1=CC=CC=C1)CO
InChI
InChI=1S/C45H53N20O17P3/c46-35-31-39(53-15-50-35)62(18-56-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-57-32-36(47)51-16-54-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-58-33-37(48)52-17-55-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-59-34-38(49)61(19-60-42(34)65)11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,49,66H,6-14,23H2,(H9,46,47,48,50,51,52,53,54,55,67,68,69,70,71,72)/p+1/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKey
FHJBUKJTHAQMBB-NJEBJAKLSA-O
Compound name
[(2R,3R,5S)-2-(6-amino-1-benzylpurin-1-ium-9-yl)-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1239.3188 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1240.3261 234.6
[M+Na]+ 1262.3080 247.0
[M-H]- 1238.3115 224.6
[M+NH4]+ 1257.3526 236.9
[M+K]+ 1278.2820 243.8
[M+H-H2O]+ 1222.3161 225.1
[M+HCOO]- 1284.3170 237.9
[M+CH3COO]- 1298.3327 240.6
[M+Na-2H]- 1260.2935 220.3
[M]+ 1239.3183 257.3
[M]- 1239.3193 257.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.