CID 468455

Chembl342562

Structural Information

Molecular Formula
C37H37BrN2O5
SMILES
COC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)OC)[C@H](CC4=CC=CC=C4)Br)CCC5=CC=CC=C5
InChI
InChI=1S/C37H37BrN2O5/c1-44-35(41)30-17-9-15-28(21-30)24-39-33(20-19-26-11-5-3-6-12-26)34(32(38)23-27-13-7-4-8-14-27)40(37(39)43)25-29-16-10-18-31(22-29)36(42)45-2/h3-18,21-22,32-34H,19-20,23-25H2,1-2H3/t32-,33+,34+/m0/s1
InChIKey
VIEUPBQGEFDASI-LBFZIJHGSA-N
Compound name
methyl 3-[[(4S,5R)-4-[(1S)-1-bromo-2-phenylethyl]-3-[(3-methoxycarbonylphenyl)methyl]-2-oxo-5-(2-phenylethyl)imidazolidin-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.1886 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.19588 257.4
[M+Na]+ 691.17782 260.5
[M-H]- 667.18132 270.5
[M+NH4]+ 686.22242 258.7
[M+K]+ 707.15176 249.1
[M+H-H2O]+ 651.18586 250.7
[M+HCOO]- 713.18680 268.3
[M+CH3COO]- 727.20245 263.4
[M+Na-2H]- 689.16327 249.3
[M]+ 668.18805 277.4
[M]- 668.18915 277.4
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.