CID 91819814

3r-hydroxy-lesqueroloyl-coa

Structural Information

Molecular Formula
C41H72N7O19P3S
SMILES
CCCCCC[C@H](C/C=C\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C41H72N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-30,34-36,40,49-50,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/b14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1
InChIKey
CHMQNMKVOYFHHX-SGPQCWJRSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,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] (Z,3R,14R)-3,14-dihydroxyicos-11-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1091.3817 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1092.3890 308.5
[M+Na]+ 1114.3709 316.8
[M+NH4]+ 1109.4155 313.3
[M+K]+ 1130.3449 309.1
[M-H]- 1090.3744 308.3
[M+Na-2H]- 1112.3564 314.1
[M]+ 1091.3812 312.3
[M]- 1091.3822 312.3
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.