CID 74982275

(1-methylpentyl)succinyl-coa

Structural Information

Molecular Formula
C31H52N7O19P3S
SMILES
CCCCC(C)C(CC(=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)18(12-21(40)41)30(45)61-11-10-33-20(39)8-9-34-28(44)25(43)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-24(56-58(46,47)48)23(42)29(55-19)38-16-37-22-26(32)35-15-36-27(22)38/h15-19,23-25,29,42-43H,5-14H2,1-4H3,(H,33,39)(H,34,44)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)
InChIKey
AECQHHHVBRRYNS-UHFFFAOYSA-N
Compound name
3-[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

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.23244 275.9
[M+Na]+ 974.21438 284.6
[M+NH4]+ 969.25898 281.1
[M+K]+ 990.18832 278.6
[M-H]- 950.21788 275.7
[M+Na-2H]- 972.19983 283.1
[M]+ 951.22461 279.7
[M]- 951.22571 279.7
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.