CID 76043771

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]-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoic acid

Structural Information

Molecular Formula
C41H62N7O22P3S
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(=O)CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O
InChI
InChI=1S/C41H62N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-27,29,34-36,40,49-50,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)
InChIKey
MWWKFDDOIUOYAX-UHFFFAOYSA-N
Compound name
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]-5,12-dihydroxy-18,20-dioxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1129.2882 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.2955 299.5
[M+Na]+ 1152.2774 300.1
[M-H]- 1128.2809 301.9
[M+NH4]+ 1147.3220 299.5
[M+K]+ 1168.2514 293.9
[M+H-H2O]+ 1112.2855 281.1
[M+HCOO]- 1174.2864 299.7
[M+CH3COO]- 1188.3021 301.8
[M+Na-2H]- 1150.2629 308.4
[M]+ 1129.2877 300.4
[M]- 1129.2887 300.4
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.