CID 90657825

1-methylpyrrolidine-2-acetyl-coa

Structural Information

Molecular Formula
C28H47N8O17P3S
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)CC4CCCN4C)O
InChI
InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-7-6-18(37)30-8-10-57-19(38)11-16-5-4-9-35(16)3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)36-15-34-20-24(29)32-14-33-25(20)36/h14-17,21-23,27,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23+,27-/m1/s1
InChIKey
ISMXOVVYLAOVER-FPVIQYCMSA-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] 2-(1-methylpyrrolidin-2-yl)ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

892.1993 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.20658 264.6
[M+Na]+ 915.18852 269.5
[M-H]- 891.19202 262.9
[M+NH4]+ 910.23312 265.2
[M+K]+ 931.16246 266.0
[M+H-H2O]+ 875.19656 247.6
[M+HCOO]- 937.19750 266.1
[M+CH3COO]- 951.21315 269.1
[M+Na-2H]- 913.17397 262.0
[M]+ 892.19875 265.7
[M]- 892.19985 265.7
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.