PubChemLite - Brn 0633086 (C26H30FN3O2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(CCCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3)C5=CC=C(C=C5)F

InChI

InChI=1S/C26H30FN3O2/c1-18(31)32-26(19-8-10-20(27)11-9-19)7-4-12-29-13-14-30-17-25-23(15-21(30)16-29)22-5-2-3-6-24(22)28-25/h2-3,5-6,8-11,21,26,28H,4,7,12-17H2,1H3

InChIKey

TWIQINRBEWLIOW-UHFFFAOYSA-N

Compound name

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

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]+	436.23948	207.5
[M+Na]+	458.22142	211.7
[M-H]-	434.22492	208.6
[M+NH4]+	453.26602	216.1
[M+K]+	474.19536	203.7
[M+H-H2O]+	418.22946	195.0
[M+HCOO]-	480.23040	214.8
[M+CH3COO]-	494.24605	212.7
[M+Na-2H]-	456.20687	205.5
[M]+	435.23165	203.9
[M]-	435.23275	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.23948

207.5

[M+Na]+

458.22142

211.7

[M-H]-

434.22492

208.6

[M+NH4]+

453.26602

216.1

[M+K]+

474.19536

203.7

[M+H-H2O]+

418.22946

195.0

[M+HCOO]-

480.23040

214.8

[M+CH3COO]-

494.24605

212.7

[M+Na-2H]-

456.20687

205.5

[M]+

435.23165

203.9

[M]-

435.23275

203.9

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

Brn 0633086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe