PubChemLite - Chembl502972 (C35H27Cl4N3O2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=C(C=C(C=C2)Cl)Cl)/C(=O)[C@]3(C1)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=C(C=C(C=C7)Cl)Cl

InChI

InChI=1S/C35H27Cl4N3O2/c1-42-18-22(15-21-11-12-23(36)16-27(21)38)32(43)34(19-42)30(25-14-13-24(37)17-28(25)39)31(20-7-3-2-4-8-20)41-35(34)26-9-5-6-10-29(26)40-33(35)44/h2-17,30-31,41H,18-19H2,1H3,(H,40,44)/b22-15+/t30-,31-,34-,35-/m0/s1

InChIKey

NXERDFKKOBCFJZ-BUSHLRLPSA-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]+	662.09303	253.6
[M+Na]+	684.07497	262.9
[M-H]-	660.07847	260.7
[M+NH4]+	679.11957	258.8
[M+K]+	700.04891	252.1
[M+H-H2O]+	644.08301	239.6
[M+HCOO]-	706.08395	242.8
[M+CH3COO]-	720.09960	255.7
[M+Na-2H]-	682.06042	242.0
[M]+	661.08520	250.9
[M]-	661.08630	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.09303

253.6

[M+Na]+

684.07497

262.9

[M-H]-

660.07847

260.7

[M+NH4]+

679.11957

258.8

[M+K]+

700.04891

252.1

[M+H-H2O]+

644.08301

239.6

[M+HCOO]-

706.08395

242.8

[M+CH3COO]-

720.09960

255.7

[M+Na-2H]-

682.06042

242.0

[M]+

661.08520

250.9

[M]-

661.08630

250.9

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

Chembl502972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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