CID 74982273

(2-methylhexyl)malonyl-coa

Structural Information

Molecular Formula
C31H52N7O19P3S
SMILES
CCCCC(C)CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C31H52N7O19P3S/c1-5-6-7-17(2)12-18(29(43)44)30(45)61-11-10-33-20(39)8-9-34-27(42)24(41)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-23(56-58(46,47)48)22(40)28(55-19)38-16-37-21-25(32)35-15-36-26(21)38/h15-19,22-24,28,40-41H,5-14H2,1-4H3,(H,33,39)(H,34,42)(H,43,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)
InChIKey
GOXNLANVKCKWAH-UHFFFAOYSA-N
Compound name
2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-4-methyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

951.22516 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.23244 272.9
[M+Na]+ 974.21438 275.9
[M-H]- 950.21788 274.3
[M+NH4]+ 969.25898 273.8
[M+K]+ 990.18832 269.6
[M+H-H2O]+ 934.22242 255.8
[M+HCOO]- 996.22336 274.6
[M+CH3COO]- 1010.2390 277.4
[M+Na-2H]- 972.19983 279.7
[M]+ 951.22461 277.8
[M]- 951.22571 277.8
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.