CID 135411101

Mant-ap4ddg

Structural Information

Molecular Formula
C28H35N11O19P4
SMILES
CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]5CC[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N
InChI
InChI=1S/C28H35N11O19P4/c1-31-15-5-3-2-4-14(15)27(42)55-21-16(54-26(20(21)40)39-12-34-18-22(29)32-10-33-23(18)39)9-52-60(45,46)57-62(49,50)58-61(47,48)56-59(43,44)51-8-13-6-7-17(53-13)38-11-35-19-24(38)36-28(30)37-25(19)41/h2-5,10-13,16-17,20-21,26,31,40H,6-9H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,29,32,33)(H3,30,36,37,41)/t13-,16+,17+,20+,21+,26+/m0/s1
InChIKey
NCPYWACZYKWYLU-KGQQVSCGSA-N
Compound name
[(2R,3S,4R,5R)-2-[[[[[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

953.10614 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.11342 258.1
[M+Na]+ 976.09536 265.2
[M-H]- 952.09886 254.4
[M+NH4]+ 971.13996 258.7
[M+K]+ 992.06930 262.4
[M+H-H2O]+ 936.10340 243.4
[M+HCOO]- 998.10434 259.7
[M+CH3COO]- 1012.1200 262.6
[M+Na-2H]- 974.08081 244.5
[M]+ 953.10559 256.2
[M]- 953.10669 256.2
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.