CID 46216940

1223020-29-8

Structural Information

Molecular Formula
C49H45N5
SMILES
C1=CC=C(C=C1)CN2[C@H]([C@@H](N[C@H]2C3=NC(=CC=C3)[C@@H]4N[C@H]([C@@H](N4CC5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C49H45N5/c1-7-20-36(21-8-1)34-53-46(40-28-15-5-16-29-40)44(38-24-11-3-12-25-38)51-48(53)42-32-19-33-43(50-42)49-52-45(39-26-13-4-14-27-39)47(41-30-17-6-18-31-41)54(49)35-37-22-9-2-10-23-37/h1-33,44-49,51-52H,34-35H2/t44-,45-,46-,47-,48+,49+/m0/s1
InChIKey
XLWFDEFJSJPDND-CTRFHGHOSA-N
Compound name
2,6-bis[(2R,4S,5S)-1-benzyl-4,5-diphenylimidazolidin-2-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

703.3675 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.37478 258.5
[M+Na]+ 726.35672 257.4
[M-H]- 702.36022 272.9
[M+NH4]+ 721.40132 248.8
[M+K]+ 742.33066 243.4
[M+H-H2O]+ 686.36476 239.2
[M+HCOO]- 748.36570 263.3
[M+CH3COO]- 762.38135 257.5
[M+Na-2H]- 724.34217 247.8
[M]+ 703.36695 246.9
[M]- 703.36805 246.9
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