CID 74982295

(e)-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-ylbut-3-enoic acid

Structural Information

Molecular Formula
C36H46N7O19P3S
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(=C/C4=CC5=CC=CC=C5C=C4)/CC(=O)O)O
InChI
InChI=1S/C36H46N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13-14,18-19,24,28-30,34,47-48H,9-12,15-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b23-14+
InChIKey
GZNYDKAZGJZRED-OEAKJJBVSA-N
Compound name
(E)-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-ylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1005.1782 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.1855 283.3
[M+Na]+ 1028.1674 288.8
[M-H]- 1004.1709 285.6
[M+NH4]+ 1023.2120 285.4
[M+K]+ 1044.1414 281.6
[M+H-H2O]+ 988.17546 265.4
[M+HCOO]- 1050.1764 285.9
[M+CH3COO]- 1064.1921 288.5
[M+Na-2H]- 1026.1529 289.1
[M]+ 1005.1777 294.3
[M]- 1005.1787 294.3
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.