CID 131819689

Isodocosanoyl-coa

Structural Information

Molecular Formula
C43H78N7O17P3S
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=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
InChI
InChI=1S/C43H78N7O17P3S/c1-31(2)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-34(52)71-26-25-45-33(51)23-24-46-41(55)38(54)43(3,4)28-64-70(61,62)67-69(59,60)63-27-32-37(66-68(56,57)58)36(53)42(65-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,53-54H,5-28H2,1-4H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1
InChIKey
VSPVZEXNLOGJFJ-GNSUAQHMSA-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] 20-methylhenicosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1089.4387 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1090.4460 314.7
[M+Na]+ 1112.4279 322.5
[M+NH4]+ 1107.4725 318.9
[M+K]+ 1128.4019 314.3
[M-H]- 1088.4314 313.8
[M+Na-2H]- 1110.4134 318.4
[M]+ 1089.4382 317.9
[M]- 1089.4392 317.9
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.