CID 131819683

Anteisopentacosanoyl-coa

Structural Information

Molecular Formula
C46H84N7O17P3S
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=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/C46H84N7O17P3S/c1-5-34(2)24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-37(55)74-29-28-48-36(54)26-27-49-44(58)41(57)46(3,4)31-67-73(64,65)70-72(62,63)66-30-35-40(69-71(59,60)61)39(56)45(68-35)53-33-52-38-42(47)50-32-51-43(38)53/h32-35,39-41,45,56-57H,5-31H2,1-4H3,(H,48,54)(H,49,58)(H,62,63)(H,64,65)(H2,47,50,51)(H2,59,60,61)/t34?,35-,39-,40-,41+,45-/m1/s1
InChIKey
FUQPFLQCTORCKR-YLWKTCNJSA-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] 22-methyltetracosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1131.4857 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.4930 324.5
[M+Na]+ 1154.4749 332.3
[M+NH4]+ 1149.5195 328.7
[M+K]+ 1170.4489 323.6
[M-H]- 1130.4784 323.8
[M+Na-2H]- 1152.4604 328.0
[M]+ 1131.4852 327.8
[M]- 1131.4862 327.8
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.