PubChemLite - Schembl5127105 (C23H24ClFN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24ClFN4O4/c1-5-27-9-12(2)29-18-14(21(31)26(3)4)11-28(10-13-6-7-16(25)15(24)8-13)22(32)17(18)20(30)19(29)23(27)33/h6-8,11-12,30H,5,9-10H2,1-4H3/t12-/m0/s1

InChIKey

ZPTSOMYZRINJRX-LBPRGKRZSA-N

Compound name

(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,N,13-trimethyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

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]+	475.15428	213.4
[M+Na]+	497.13622	225.4
[M-H]-	473.13972	218.3
[M+NH4]+	492.18082	222.7
[M+K]+	513.11016	218.8
[M+H-H2O]+	457.14426	203.6
[M+HCOO]-	519.14520	223.6
[M+CH3COO]-	533.16085	243.6
[M+Na-2H]-	495.12167	209.4
[M]+	474.14645	220.8
[M]-	474.14755	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15428

213.4

[M+Na]+

497.13622

225.4

[M-H]-

473.13972

218.3

[M+NH4]+

492.18082

222.7

[M+K]+

513.11016

218.8

[M+H-H2O]+

457.14426

203.6

[M+HCOO]-

519.14520

223.6

[M+CH3COO]-

533.16085

243.6

[M+Na-2H]-

495.12167

209.4

[M]+

474.14645

220.8

[M]-

474.14755

220.8

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

Schembl5127105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe