CID 118432652

Tak-418

Structural Information

Molecular Formula
C17H24N2O2S
SMILES
C1CC1CN[C@@H]2C[C@H]2C3=CC(=CS3)C(=O)NC4CCOCC4
InChI
InChI=1S/C17H24N2O2S/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20)/t14-,15-/m1/s1
InChIKey
QZNGFWQWWSECMG-HUUCEWRRSA-N
Compound name
5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

201
Patents

320.15585 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16313 160.6
[M+Na]+ 343.14507 164.3
[M-H]- 319.14857 171.9
[M+NH4]+ 338.18967 164.6
[M+K]+ 359.11901 162.4
[M+H-H2O]+ 303.15311 154.9
[M+HCOO]- 365.15405 174.9
[M+CH3COO]- 379.16970 168.9
[M+Na-2H]- 341.13052 160.0
[M]+ 320.15530 162.9
[M]- 320.15640 162.9
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