PubChemLite - Ro 19-8022 (C25H21ClN2O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.13136	203.8
[M+Na]+	455.11330	213.6
[M-H]-	431.11680	211.7
[M+NH4]+	450.15790	214.4
[M+K]+	471.08724	204.9
[M+H-H2O]+	415.12134	193.3
[M+HCOO]-	477.12228	215.1
[M+CH3COO]-	491.13793	212.6
[M+Na-2H]-	453.09875	203.6
[M]+	432.12353	206.6
[M]-	432.12463	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.13136

203.8

[M+Na]+

455.11330

213.6

[M-H]-

431.11680

211.7

[M+NH4]+

450.15790

214.4

[M+K]+

471.08724

204.9

[M+H-H2O]+

415.12134

193.3

[M+HCOO]-

477.12228

215.1

[M+CH3COO]-

491.13793

212.6

[M+Na-2H]-

453.09875

203.6

[M]+

432.12353

206.6

[M]-

432.12463

206.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ro 19-8022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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