CID 73155012

C1113

Structural Information

Molecular Formula
C36H46N7O20P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)C4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)
InChIKey
GXAPHCAQTPKOBU-UHFFFAOYSA-N
Compound name
3-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-4-naphthalen-2-yl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1021.1731 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.1804 287.9
[M+Na]+ 1044.1623 297.6
[M+NH4]+ 1039.2069 294.1
[M+K]+ 1060.1363 292.7
[M-H]- 1020.1658 289.5
[M+Na-2H]- 1042.1478 297.7
[M]+ 1021.1726 292.9
[M]- 1021.1736 292.9
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.