CID 11567371

As1907417

Structural Information

Molecular Formula
C19H27N3O4S
SMILES
C1CC(C1)C2=NC3=C(CS(=O)(=O)C3)C(=N2)N4CCC(CC4)CCCC(=O)O
InChI
InChI=1S/C19H27N3O4S/c23-17(24)6-1-3-13-7-9-22(10-8-13)19-15-11-27(25,26)12-16(15)20-18(21-19)14-4-2-5-14/h13-14H,1-12H2,(H,23,24)
InChIKey
NFFANIJTECFGGM-UHFFFAOYSA-N
Compound name
4-[1-(2-cyclobutyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperidin-4-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

393.17224 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.179516 187.8
[M+Na]+ 416.161458 190.7
[M-H]- 392.164964 191.2
[M+NH4]+ 411.206063 192.5
[M+K]+ 432.135398 189.4
[M+H-H2O]+ 376.169500 173.9
[M+HCOO]- 438.170441 193.4
[M+CH3COO]- 452.186091 217.2
[M+Na-2H]- 414.146906 184.1
[M]+ 393.17169142 195.1
[M]- 393.17278858 195.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe