CID 71616860

Glpg1205

Structural Information

Molecular Formula
C22H22N2O4
SMILES
C1CC1C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5
InChI
InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1
InChIKey
IRBAWVGZNJIROV-SFHVURJKSA-N
Compound name
9-(2-cyclopropylethynyl)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

16407
Patents

378.15796 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16524 186.4
[M+Na]+ 401.14718 201.3
[M-H]- 377.15068 193.3
[M+NH4]+ 396.19178 190.6
[M+K]+ 417.12112 190.9
[M+H-H2O]+ 361.15522 172.0
[M+HCOO]- 423.15616 195.1
[M+CH3COO]- 437.17181 194.6
[M+Na-2H]- 399.13263 190.4
[M]+ 378.15741 184.3
[M]- 378.15851 184.3
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