CID 3035058

Ro 19-8022

Structural Information

Molecular Formula
C25H21ClN2O3
SMILES
C1C[C@@H](N(C1)C(=O)C2=C3C4=C(C=CC(=C4)Cl)C=CN3C(=O)C(=C2)C5=CC=CC=C5)CO
InChI
InChI=1S/C25H21ClN2O3/c26-18-9-8-17-10-12-28-23(20(17)13-18)22(25(31)27-11-4-7-19(27)15-29)14-21(24(28)30)16-5-2-1-3-6-16/h1-3,5-6,8-10,12-14,19,29H,4,7,11,15H2/t19-/m1/s1
InChIKey
MAHSERINKSLHDX-LJQANCHMSA-N
Compound name
10-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-phenylbenzo[a]quinolizin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

15
Patents

432.12408 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13136 203.0
[M+Na]+ 455.11330 221.0
[M+NH4]+ 450.15790 211.1
[M+K]+ 471.08724 212.8
[M-H]- 431.11680 209.1
[M+Na-2H]- 453.09875 210.9
[M]+ 432.12353 207.8
[M]- 432.12463 207.8
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