CID 3040546

52419-77-9

Structural Information

Molecular Formula
C25H39N3O2S
SMILES
CCCCCCCCN1CCC2(CC1)CN=C3N(C2)C(CS3)(C4=CC=CC=C4OC)O
InChI
InChI=1S/C25H39N3O2S/c1-3-4-5-6-7-10-15-27-16-13-24(14-17-27)18-26-23-28(19-24)25(29,20-31-23)21-11-8-9-12-22(21)30-2/h8-9,11-12,29H,3-7,10,13-20H2,1-2H3
InChIKey
IZOSZESZWDNTDT-UHFFFAOYSA-N
Compound name
3-(2-methoxyphenyl)-1'-octylspiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2763 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.28358 208.6
[M+Na]+ 468.26552 212.0
[M-H]- 444.26902 210.4
[M+NH4]+ 463.31012 220.4
[M+K]+ 484.23946 205.8
[M+H-H2O]+ 428.27356 198.3
[M+HCOO]- 490.27450 212.9
[M+CH3COO]- 504.29015 213.9
[M+Na-2H]- 466.25097 206.2
[M]+ 445.27575 207.6
[M]- 445.27685 207.6
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.