PubChemLite - Chembl513830 (C32H29F2N3O2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=C(C=C2)F)/C(=O)[C@]3(C1)[C@H]([C@@H]4CCCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=C(C=C7)F

InChI

InChI=1S/C32H29F2N3O2/c1-36-18-22(17-20-8-12-23(33)13-9-20)29(38)31(19-36)28(21-10-14-24(34)15-11-21)27-7-4-16-37(27)32(31)25-5-2-3-6-26(25)35-30(32)39/h2-3,5-6,8-15,17,27-28H,4,7,16,18-19H2,1H3,(H,35,39)/b22-17+/t27-,28-,31-,32-/m0/s1

InChIKey

NIVPFXXGAZQOTH-BBDZAIBCSA-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]+	526.23008	231.7
[M+Na]+	548.21202	240.2
[M-H]-	524.21552	240.3
[M+NH4]+	543.25662	244.1
[M+K]+	564.18596	228.8
[M+H-H2O]+	508.22006	218.2
[M+HCOO]-	570.22100	238.6
[M+CH3COO]-	584.23665	237.1
[M+Na-2H]-	546.19747	220.8
[M]+	525.22225	223.3
[M]-	525.22335	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.23008

231.7

[M+Na]+

548.21202

240.2

[M-H]-

524.21552

240.3

[M+NH4]+

543.25662

244.1

[M+K]+

564.18596

228.8

[M+H-H2O]+

508.22006

218.2

[M+HCOO]-

570.22100

238.6

[M+CH3COO]-

584.23665

237.1

[M+Na-2H]-

546.19747

220.8

[M]+

525.22225

223.3

[M]-

525.22335

223.3

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

Chembl513830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe