CID 90658347

N-methylpyrrolidineacetoacetyl-coa

Structural Information

Molecular Formula
C30H49N8O18P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC4CCCN4C)O
InChI
InChI=1S/C30H49N8O18P3S/c1-30(2,25(43)28(44)33-7-6-20(40)32-8-10-60-21(41)12-18(39)11-17-5-4-9-37(17)3)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-36-22-26(31)34-15-35-27(22)38/h15-17,19,23-25,29,42-43H,4-14H2,1-3H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1
InChIKey
MHXHMDGJUQYJOC-YBHYYHSUSA-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] 4-(1-methylpyrrolidin-2-yl)-3-oxobutanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

934.20984 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.21712 268.9
[M+Na]+ 957.19906 273.2
[M-H]- 933.20256 268.1
[M+NH4]+ 952.24366 269.5
[M+K]+ 973.17300 269.3
[M+H-H2O]+ 917.20710 251.6
[M+HCOO]- 979.20804 270.3
[M+CH3COO]- 993.22369 273.2
[M+Na-2H]- 955.18451 267.8
[M]+ 934.20929 270.8
[M]- 934.21039 270.8
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.