CID 476236

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

Structural Information

Molecular Formula
C24H25BrN2O3
SMILES
CCC1=C2[C@](C[C@H](N2C(=O)N=C1OC)CBr)(C3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H25BrN2O3/c1-3-20-21-24(18-12-8-5-9-13-18,30-16-17-10-6-4-7-11-17)14-19(15-25)27(21)23(28)26-22(20)29-2/h4-13,19H,3,14-16H2,1-2H3/t19-,24-/m0/s1
InChIKey
MJGMMMZNOWRASQ-CYFREDJKSA-N
Compound name
(5S,7S)-7-(bromomethyl)-4-ethyl-3-methoxy-5-phenyl-5-phenylmethoxy-6,7-dihydropyrrolo[1,2-c]pyrimidin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.10486 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.11214 205.6
[M+Na]+ 491.09408 216.7
[M-H]- 467.09758 216.0
[M+NH4]+ 486.13868 219.7
[M+K]+ 507.06802 204.3
[M+H-H2O]+ 451.10212 202.1
[M+HCOO]- 513.10306 222.5
[M+CH3COO]- 527.11871 216.7
[M+Na-2H]- 489.07953 207.9
[M]+ 468.10431 228.4
[M]- 468.10541 228.4
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.