CID 23582846

Tegoprazan

Structural Information

Molecular Formula
C20H19F2N3O3
SMILES
CC1=NC2=C(N1)C=C(C=C2O[C@H]3CCOC4=C3C(=CC(=C4)F)F)C(=O)N(C)C
InChI
InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKey
CLIQCDHNPDMGSL-HNNXBMFYSA-N
Compound name
7-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-N,N,2-trimethyl-3H-benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

45
References

267
Patents

387.13943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14671 191.3
[M+Na]+ 410.12865 200.9
[M-H]- 386.13215 196.1
[M+NH4]+ 405.17325 202.6
[M+K]+ 426.10259 196.6
[M+H-H2O]+ 370.13669 180.3
[M+HCOO]- 432.13763 206.2
[M+CH3COO]- 446.15328 200.8
[M+Na-2H]- 408.11410 191.5
[M]+ 387.13888 192.8
[M]- 387.13998 192.8
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