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]+ 935.217116 268.9
[M+Na]+ 957.199058 273.2
[M-H]- 933.202564 268.1
[M+NH4]+ 952.243663 269.5
[M+K]+ 973.172998 269.3
[M+H-H2O]+ 917.207100 251.6
[M+HCOO]- 979.208041 270.3
[M+CH3COO]- 993.223691 273.2
[M+Na-2H]- 955.184506 267.8
[M]+ 934.20929142 270.8
[M]- 934.21038858 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.