PubChemLite - Schembl4747253 (C23H26FN3O3)

Structural Information

Molecular Formula

SMILES

CCN1C[C@@H](N2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C)CC4=CC=C(C=C4)F)C(C)C

InChI

InChI=1S/C23H26FN3O3/c1-5-25-12-17(13(2)3)27-19-14(4)10-26(11-15-6-8-16(24)9-7-15)22(29)18(19)21(28)20(27)23(25)30/h6-10,13,17,28H,5,11-12H2,1-4H3/t17-/m1/s1

InChIKey

CWFVOGBHAKHXGU-QGZVFWFLSA-N

Compound name

(13S)-11-ethyl-5-[(4-fluorophenyl)methyl]-8-hydroxy-3-methyl-13-propan-2-yl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-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	203.0
[M+Na]+	434.18505	214.4
[M-H]-	410.18855	206.3
[M+NH4]+	429.22965	213.6
[M+K]+	450.15899	207.0
[M+H-H2O]+	394.19309	192.7
[M+HCOO]-	456.19403	215.8
[M+CH3COO]-	470.20968	229.6
[M+Na-2H]-	432.17050	199.5
[M]+	411.19528	206.4
[M]-	411.19638	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.20311

203.0

[M+Na]+

434.18505

214.4

[M-H]-

410.18855

206.3

[M+NH4]+

429.22965

213.6

[M+K]+

450.15899

207.0

[M+H-H2O]+

394.19309

192.7

[M+HCOO]-

456.19403

215.8

[M+CH3COO]-

470.20968

229.6

[M+Na-2H]-

432.17050

199.5

[M]+

411.19528

206.4

[M]-

411.19638

206.4

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

Schembl4747253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe