PubChemLite - Chembl500246 (C37H35N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C/2\CN(C[C@@]3(C2=O)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=CC=C(C=C7)C)C

InChI

InChI=1S/C37H35N3O2/c1-24-13-17-26(18-14-24)21-29-22-40(3)23-36(34(29)41)32(27-19-15-25(2)16-20-27)33(28-9-5-4-6-10-28)39-37(36)30-11-7-8-12-31(30)38-35(37)42/h4-21,32-33,39H,22-23H2,1-3H3,(H,38,42)/b29-21+/t32-,33-,36-,37-/m0/s1

InChIKey

YCAQGIUZBOZZIT-FGGRXUJQSA-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]+	554.28023	242.8
[M+Na]+	576.26217	249.3
[M-H]-	552.26567	253.8
[M+NH4]+	571.30677	249.9
[M+K]+	592.23611	237.6
[M+H-H2O]+	536.27021	228.2
[M+HCOO]-	598.27115	250.3
[M+CH3COO]-	612.28680	247.0
[M+Na-2H]-	574.24762	234.0
[M]+	553.27240	234.6
[M]-	553.27350	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.28023

242.8

[M+Na]+

576.26217

249.3

[M-H]-

552.26567

253.8

[M+NH4]+

571.30677

249.9

[M+K]+

592.23611

237.6

[M+H-H2O]+

536.27021

228.2

[M+HCOO]-

598.27115

250.3

[M+CH3COO]-

612.28680

247.0

[M+Na-2H]-

574.24762

234.0

[M]+

553.27240

234.6

[M]-

553.27350

234.6

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

Chembl500246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe