CID 11966137

4-aminobutanoyl-coa

Structural Information

Molecular Formula
C25H43N8O17P3S
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)CCCN)O
InChI
InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
HHFBTTVZSVBPFP-CITAKDKDSA-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-aminobutanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

340
Patents

852.16797 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.17525 262.4
[M+Na]+ 875.15719 266.4
[M-H]- 851.16069 261.0
[M+NH4]+ 870.20179 263.0
[M+K]+ 891.13113 262.2
[M+H-H2O]+ 835.16523 246.1
[M+HCOO]- 897.16617 264.0
[M+CH3COO]- 911.18182 267.1
[M+Na-2H]- 873.14264 266.6
[M]+ 852.16742 264.8
[M]- 852.16852 264.8
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

patents stripe