PubChemLite - Brn 4599381 (C29H31FN4)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCNC(C4=CC=CC=C4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

InChI

InChI=1S/C29H31FN4/c30-23-12-10-22(11-13-23)29(21-6-2-1-3-7-21)31-14-15-33-16-17-34-20-28-26(18-24(34)19-33)25-8-4-5-9-27(25)32-28/h1-13,24,29,31-32H,14-20H2

InChIKey

NKQUNUDFTBHYSF-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)-phenylmethyl]-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanamine

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]+	455.26055	207.8
[M+Na]+	477.24249	211.5
[M-H]-	453.24599	211.7
[M+NH4]+	472.28709	214.8
[M+K]+	493.21643	200.9
[M+H-H2O]+	437.25053	193.6
[M+HCOO]-	499.25147	216.9
[M+CH3COO]-	513.26712	212.6
[M+Na-2H]-	475.22794	208.4
[M]+	454.25272	200.7
[M]-	454.25382	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.26055

207.8

[M+Na]+

477.24249

211.5

[M-H]-

453.24599

211.7

[M+NH4]+

472.28709

214.8

[M+K]+

493.21643

200.9

[M+H-H2O]+

437.25053

193.6

[M+HCOO]-

499.25147

216.9

[M+CH3COO]-

513.26712

212.6

[M+Na-2H]-

475.22794

208.4

[M]+

454.25272

200.7

[M]-

454.25382

200.7

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

Brn 4599381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe