CID 213054

Soraprazan

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@H]([C@@H]3OCCOC)O)C4=CC=CC=C4)C
InChI
InChI=1S/C21H25N3O3/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-12-11-26-3/h4-10,17,19-20,23,25H,11-12H2,1-3H3/t17-,19-,20-/m1/s1
InChIKey
PWILYDZRJORZDR-MISYRCLQSA-N
Compound name
(7R,8R,9R)-7-(2-methoxyethoxy)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

971
Patents

367.1896 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19688 191.4
[M+Na]+ 390.17882 205.9
[M+NH4]+ 385.22342 198.1
[M+K]+ 406.15276 200.0
[M-H]- 366.18232 194.0
[M+Na-2H]- 388.16427 195.6
[M]+ 367.18905 194.2
[M]- 367.19015 194.2
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