CID 16061156

{[(2r,3r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3r)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(8z,11z,14z,17z)-tricosa-8,11,14,17-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Structural Information

Molecular Formula
C44H72N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C44H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h8-9,11-12,14-15,17-18,31-33,37-39,43,54-55H,4-7,10,13,16,19-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t33-,37?,38+,39+,43-/m1/s1
InChIKey
VPDGJOHYVQUGHC-PGGIITILSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1095.3918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1096.3991 310.2
[M+Na]+ 1118.3810 314.5
[M-H]- 1094.3845 309.6
[M+NH4]+ 1113.4256 310.5
[M+K]+ 1134.3550 306.0
[M+H-H2O]+ 1078.3891 292.3
[M+HCOO]- 1140.3900 310.6
[M+CH3COO]- 1154.4057 312.6
[M+Na-2H]- 1116.3665 314.1
[M]+ 1095.3913 311.8
[M]- 1095.3923 311.8
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.