PubChemLite - Schembl14033927 (C23H24FN3O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC3(CC3)N4C5=C(C(=C4C2=O)O)C(=O)N(CC5)CC6=CC=C(C=C6)F

InChI

InChI=1S/C23H24FN3O3/c24-16-5-3-15(4-6-16)11-25-10-7-17-18(21(25)29)20(28)19-22(30)26(12-14-1-2-14)13-23(8-9-23)27(17)19/h3-6,14,28H,1-2,7-13H2

InChIKey

RHRWSCIACIONHT-UHFFFAOYSA-N

Compound name

11-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione

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]+	410.18746	214.0
[M+Na]+	432.16940	222.4
[M-H]-	408.17290	219.3
[M+NH4]+	427.21400	215.4
[M+K]+	448.14334	215.0
[M+H-H2O]+	392.17744	205.7
[M+HCOO]-	454.17838	221.3
[M+CH3COO]-	468.19403	218.4
[M+Na-2H]-	430.15485	209.0
[M]+	409.17963	214.8
[M]-	409.18073	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.18746

214.0

[M+Na]+

432.16940

222.4

[M-H]-

408.17290

219.3

[M+NH4]+

427.21400

215.4

[M+K]+

448.14334

215.0

[M+H-H2O]+

392.17744

205.7

[M+HCOO]-

454.17838

221.3

[M+CH3COO]-

468.19403

218.4

[M+Na-2H]-

430.15485

209.0

[M]+

409.17963

214.8

[M]-

409.18073

214.8

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

Schembl14033927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe