CID 76043774

Chebi:173306

Structural Information

Molecular Formula
C39H60N7O21P3S
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)CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O
InChI
InChI=1S/C39H60N7O21P3S/c1-39(2,22-64-70(61,62)67-69(59,60)63-21-27-33(66-68(56,57)58)32(53)38(65-27)46-24-45-31-35(40)43-23-44-36(31)46)34(54)37(55)42-18-17-28(49)41-19-20-71-30(52)16-9-5-8-13-25(47)11-6-3-4-7-12-26(48)14-10-15-29(50)51/h3-8,11-12,23-27,32-34,38,47-48,53-54H,9-10,13-22H2,1-2H3,(H,41,49)(H,42,55)(H,50,51)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)
InChIKey
CQLBXHGTJMWNLT-UHFFFAOYSA-N
Compound name
18-[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-oxooctadeca-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1087.2776 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.2849 295.3
[M+Na]+ 1110.2668 296.6
[M-H]- 1086.2703 296.8
[M+NH4]+ 1105.3114 295.4
[M+K]+ 1126.2408 290.7
[M+H-H2O]+ 1070.2749 277.2
[M+HCOO]- 1132.2758 295.6
[M+CH3COO]- 1146.2915 297.9
[M+Na-2H]- 1108.2523 302.7
[M]+ 1087.2771 296.0
[M]- 1087.2781 296.0
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.