CID 90657402

Docosanedioyl-coa

Structural Information

Molecular Formula
C43H76N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C43H76N7O19P3S/c1-43(2,28-66-72(63,64)69-71(61,62)65-27-31-37(68-70(58,59)60)36(55)42(67-31)50-30-49-35-39(44)47-29-48-40(35)50)38(56)41(57)46-24-23-32(51)45-25-26-73-34(54)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-33(52)53/h29-31,36-38,42,55-56H,3-28H2,1-2H3,(H,45,51)(H,46,57)(H,52,53)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t31-,36-,37-,38+,42-/m1/s1
InChIKey
YFVKVAPATGWZOF-RMCJPFTISA-N
Compound name
22-[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]ethylsulfanyl]-22-oxodocosanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1119.413 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1120.4203 317.1
[M+Na]+ 1142.4022 325.2
[M+NH4]+ 1137.4468 321.6
[M+K]+ 1158.3762 317.1
[M-H]- 1118.4057 316.7
[M+Na-2H]- 1140.3877 321.7
[M]+ 1119.4125 320.7
[M]- 1119.4135 320.7
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.