CID 11618368

Tozadenant

Structural Information

Molecular Formula
C19H26N4O4S
SMILES
CC1(CCN(CC1)C(=O)NC2=NC3=C(C=CC(=C3S2)N4CCOCC4)OC)O
InChI
InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
InChIKey
XNBRWUQWSKXMPW-UHFFFAOYSA-N
Compound name
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

1396
Patents

406.16748 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17476 192.2
[M+Na]+ 429.15670 197.6
[M-H]- 405.16020 197.5
[M+NH4]+ 424.20130 201.7
[M+K]+ 445.13064 194.4
[M+H-H2O]+ 389.16474 183.3
[M+HCOO]- 451.16568 199.8
[M+CH3COO]- 465.18133 199.8
[M+Na-2H]- 427.14215 192.2
[M]+ 406.16693 191.5
[M]- 406.16803 191.5
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