CID 476232

(5s,7s)-7-(bromomethyl)-4-ethyl-5-hydroxy-3-methoxy-5-phenyl-6,7-dihydropyrrolo[1,2-c]pyrimidin-1-one

Structural Information

Molecular Formula
C17H19BrN2O3
SMILES
CCC1=C2[C@](C[C@H](N2C(=O)N=C1OC)CBr)(C3=CC=CC=C3)O
InChI
InChI=1S/C17H19BrN2O3/c1-3-13-14-17(22,11-7-5-4-6-8-11)9-12(10-18)20(14)16(21)19-15(13)23-2/h4-8,12,22H,3,9-10H2,1-2H3/t12-,17-/m0/s1
InChIKey
HBQUUEGEACIUDJ-SJCJKPOMSA-N
Compound name
(5S,7S)-7-(bromomethyl)-4-ethyl-5-hydroxy-3-methoxy-5-phenyl-6,7-dihydropyrrolo[1,2-c]pyrimidin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.05792 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06520 178.2
[M+Na]+ 401.04714 191.2
[M-H]- 377.05064 185.3
[M+NH4]+ 396.09174 196.1
[M+K]+ 417.02108 179.0
[M+H-H2O]+ 361.05518 177.1
[M+HCOO]- 423.05612 195.1
[M+CH3COO]- 437.07177 210.9
[M+Na-2H]- 399.03259 182.3
[M]+ 378.05737 200.1
[M]- 378.05847 200.1
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

No patent data available for this compound.