CID 131708351

3-methylnonanoyl-coa(4-)

Structural Information

Molecular Formula
C31H54N7O17P3S
SMILES
CCCCCCC(C)CC(=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/C31H54N7O17P3S/c1-5-6-7-8-9-19(2)14-22(40)59-13-12-33-21(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26+,30-/m1/s1
InChIKey
KWEZYLNBQQYXLW-OUDFDEKCSA-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] 3-methylnonanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.251 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.25828 274.4
[M+Na]+ 944.24022 278.9
[M-H]- 920.24372 274.1
[M+NH4]+ 939.28482 275.3
[M+K]+ 960.21416 272.0
[M+H-H2O]+ 904.24826 257.6
[M+HCOO]- 966.24920 276.1
[M+CH3COO]- 980.26485 278.9
[M+Na-2H]- 942.22567 278.6
[M]+ 921.25045 278.3
[M]- 921.25155 278.3
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.