CID 76043769

6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]ethylsulfanyl]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

Structural Information

Molecular Formula
C44H69N8O23P3S2
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)CC(CCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O)O
InChI
InChI=1S/C44H69N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-31,36-38,42,53-54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)
InChIKey
LTGUFAUPEHDXRQ-UHFFFAOYSA-N
Compound name
6-(2-amino-2-carboxyethyl)sulfanyl-20-[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]ethylsulfanyl]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1234.313 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.3203 319.5
[M+Na]+ 1257.3022 330.0
[M+NH4]+ 1252.3468 326.9
[M+K]+ 1273.2762 321.3
[M-H]- 1233.3057 322.2
[M+Na-2H]- 1255.2877 333.2
[M]+ 1234.3125 326.0
[M]- 1234.3135 326.0
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

No patent data available for this compound.