CID 76043786

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-20-oxoicosa-6,8,10,14-tetraenoic acid

Structural Information

Molecular Formula
C41H64N7O21P3S
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)CCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O
InChI
InChI=1S/C41H64N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-10,14-15,25-29,34-36,40,49-50,55-56H,3,5,11-13,16-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)
InChIKey
WLWKYZHFLKRKEU-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-20-oxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1115.3088 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.3161 301.7
[M+Na]+ 1138.2980 303.0
[M-H]- 1114.3015 303.2
[M+NH4]+ 1133.3426 301.7
[M+K]+ 1154.2720 296.8
[M+H-H2O]+ 1098.3061 283.4
[M+HCOO]- 1160.3070 301.8
[M+CH3COO]- 1174.3227 304.0
[M+Na-2H]- 1136.2835 309.2
[M]+ 1115.3083 302.3
[M]- 1115.3093 302.3
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.