PubChemLite - Brn 4605522 (C30H32FN3O)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCCC(C4=CC=CC=C4)(C5=CC=C(C=C5)F)O)C6=CC=CC=C6N3

InChI

InChI=1S/C30H32FN3O/c31-24-13-11-23(12-14-24)30(35,22-7-2-1-3-8-22)15-6-16-33-17-18-34-21-29-27(19-25(34)20-33)26-9-4-5-10-28(26)32-29/h1-5,7-14,25,32,35H,6,15-21H2

InChIKey

ZXNBALQTCWTIIF-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-1-phenyl-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-ol

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]+	470.26021	216.3
[M+Na]+	492.24215	220.3
[M-H]-	468.24565	219.0
[M+NH4]+	487.28675	222.3
[M+K]+	508.21609	209.7
[M+H-H2O]+	452.25019	202.6
[M+HCOO]-	514.25113	221.8
[M+CH3COO]-	528.26678	220.4
[M+Na-2H]-	490.22760	216.9
[M]+	469.25238	209.6
[M]-	469.25348	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26021

216.3

[M+Na]+

492.24215

220.3

[M-H]-

468.24565

219.0

[M+NH4]+

487.28675

222.3

[M+K]+

508.21609

209.7

[M+H-H2O]+

452.25019

202.6

[M+HCOO]-

514.25113

221.8

[M+CH3COO]-

528.26678

220.4

[M+Na-2H]-

490.22760

216.9

[M]+

469.25238

209.6

[M]-

469.25348

209.6

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

Brn 4605522

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe