PubChemLite - Schembl4743177 (C23H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1(CN2C3=C(C(=C2C(=O)N1CC4CC4)O)C(=O)N(CC3)CC5=CC=C(C=C5)F)C

InChI

InChI=1S/C23H26FN3O3/c1-23(2)13-26-17-9-10-25(11-14-5-7-16(24)8-6-14)21(29)18(17)20(28)19(26)22(30)27(23)12-15-3-4-15/h5-8,15,28H,3-4,9-13H2,1-2H3

InChIKey

FWSWRLAHGVCIKY-UHFFFAOYSA-N

Compound name

11-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-8-hydroxy-12,12-dimethyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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]+	412.20311	207.7
[M+Na]+	434.18505	218.2
[M-H]-	410.18855	212.7
[M+NH4]+	429.22965	214.9
[M+K]+	450.15899	209.7
[M+H-H2O]+	394.19309	197.8
[M+HCOO]-	456.19403	217.2
[M+CH3COO]-	470.20968	214.8
[M+Na-2H]-	432.17050	203.8
[M]+	411.19528	208.3
[M]-	411.19638	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.20311

207.7

[M+Na]+

434.18505

218.2

[M-H]-

410.18855

212.7

[M+NH4]+

429.22965

214.9

[M+K]+

450.15899

209.7

[M+H-H2O]+

394.19309

197.8

[M+HCOO]-

456.19403

217.2

[M+CH3COO]-

470.20968

214.8

[M+Na-2H]-

432.17050

203.8

[M]+

411.19528

208.3

[M]-

411.19638

208.3

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

Schembl4743177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe