PubChemLite - Chembl508416 (C40H35N3O2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=CC3=CC=CC=C32)/C(=O)[C@]4(C1)[C@H]([C@@H]5CCCN5[C@]46C7=CC=CC=C7NC6=O)C8=CC=CC9=CC=CC=C98

InChI

InChI=1S/C40H35N3O2/c1-42-24-29(23-28-15-8-13-26-11-2-4-16-30(26)28)37(44)39(25-42)36(32-18-9-14-27-12-3-5-17-31(27)32)35-21-10-22-43(35)40(39)33-19-6-7-20-34(33)41-38(40)45/h2-9,11-20,23,35-36H,10,21-22,24-25H2,1H3,(H,41,45)/b29-23+/t35-,36-,39-,40-/m0/s1

InChIKey

IZDFHFJSMOZZGL-UBBFKQRLSA-N

Compound name

None

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]+	590.28023	244.8
[M+Na]+	612.26217	251.9
[M-H]-	588.26567	256.6
[M+NH4]+	607.30677	255.1
[M+K]+	628.23611	239.6
[M+H-H2O]+	572.27021	229.1
[M+HCOO]-	634.27115	250.9
[M+CH3COO]-	648.28680	248.8
[M+Na-2H]-	610.24762	235.4
[M]+	589.27240	238.4
[M]-	589.27350	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.28023

244.8

[M+Na]+

612.26217

251.9

[M-H]-

588.26567

256.6

[M+NH4]+

607.30677

255.1

[M+K]+

628.23611

239.6

[M+H-H2O]+

572.27021

229.1

[M+HCOO]-

634.27115

250.9

[M+CH3COO]-

648.28680

248.8

[M+Na-2H]-

610.24762

235.4

[M]+

589.27240

238.4

[M]-

589.27350

238.4

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

Chembl508416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe