CID 162346700

Leucettinib-21

Structural Information

Molecular Formula
C18H22N4O2S
SMILES
CC(C)C[C@H](COC)N=C1N/C(=C\C2=CC3=C(C=C2)N=CS3)/C(=O)N1
InChI
InChI=1S/C18H22N4O2S/c1-11(2)6-13(9-24-3)20-18-21-15(17(23)22-18)7-12-4-5-14-16(8-12)25-10-19-14/h4-5,7-8,10-11,13H,6,9H2,1-3H3,(H2,20,21,22,23)/b15-7-/t13-/m1/s1
InChIKey
CHQYAWLKOUOTQO-QVYJARAXSA-N
Compound name
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-methoxy-4-methylpentan-2-yl]iminoimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

358.14636 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15364 185.1
[M+Na]+ 381.13558 193.8
[M+NH4]+ 376.18018 190.4
[M+K]+ 397.10952 190.0
[M-H]- 357.13908 185.7
[M+Na-2H]- 379.12103 187.3
[M]+ 358.14581 186.5
[M]- 358.14691 186.5
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