PubChemLite - Einecs 263-310-7 (C34H21ClN2O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C2=C3C(=CC=C2)C(=O)C4=CC=CC=C4C3=C1)N5C6=CC=CC7=C6C(=N5)C8=C(C7=O)C=CC(=C8)Cl

InChI

InChI=1S/C34H21ClN2O2/c1-17(2)25-16-26-19-7-3-4-8-20(19)33(38)23-10-5-9-22(29(23)26)32(25)37-28-12-6-11-24-30(28)31(36-37)27-15-18(35)13-14-21(27)34(24)39/h3-17H,1-2H3

InChIKey

HQYKQKYCFCRGGW-UHFFFAOYSA-N

Compound name

4-chloro-14-(7-oxo-2-propan-2-ylbenzo[a]phenalen-3-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-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]+	525.13643	230.2
[M+Na]+	547.11837	240.7
[M-H]-	523.12187	237.8
[M+NH4]+	542.16297	241.0
[M+K]+	563.09231	230.8
[M+H-H2O]+	507.12641	215.9
[M+HCOO]-	569.12735	235.4
[M+CH3COO]-	583.14300	236.6
[M+Na-2H]-	545.10382	230.5
[M]+	524.12860	236.9
[M]-	524.12970	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.13643

230.2

[M+Na]+

547.11837

240.7

[M-H]-

523.12187

237.8

[M+NH4]+

542.16297

241.0

[M+K]+

563.09231

230.8

[M+H-H2O]+

507.12641

215.9

[M+HCOO]-

569.12735

235.4

[M+CH3COO]-

583.14300

236.6

[M+Na-2H]-

545.10382

230.5

[M]+

524.12860

236.9

[M]-

524.12970

236.9

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

Einecs 263-310-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe