CID 172407859

24-methylpentacosanoyl-coa

Structural Information

Molecular Formula
C47H86N7O17P3S
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCCCC(=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/C47H86N7O17P3S/c1-35(2)25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-38(56)75-30-29-49-37(55)27-28-50-45(59)42(58)47(3,4)32-68-74(65,66)71-73(63,64)67-31-36-41(70-72(60,61)62)40(57)46(69-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,57-58H,5-32H2,1-4H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
InChIKey
JGTNQIKTVBXPHL-CPIGOPAHSA-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] 24-methylpentacosanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1145.5013 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.5086 326.1
[M+Na]+ 1168.4905 330.8
[M-H]- 1144.4940 326.0
[M+NH4]+ 1163.5351 326.7
[M+K]+ 1184.4645 321.5
[M+H-H2O]+ 1128.4986 308.0
[M+HCOO]- 1190.4995 326.4
[M+CH3COO]- 1204.5152 328.0
[M+Na-2H]- 1166.4760 331.8
[M]+ 1145.5008 329.8
[M]- 1145.5018 329.8
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.