PubChemLite - Schembl4747839 (C22H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)C2=C1N3[C@H](CN(C(=O)C3=C2O)C)C(C)C)CC4=CC=C(C=C4)F

InChI

InChI=1S/C22H24FN3O3/c1-12(2)16-11-24(4)22(29)19-20(27)17-18(26(16)19)13(3)9-25(21(17)28)10-14-5-7-15(23)8-6-14/h5-9,12,16,27H,10-11H2,1-4H3/t16-/m1/s1

InChIKey

PBWFXRFFNHFFIC-MRXNPFEDSA-N

Compound name

(13S)-5-[(4-fluorophenyl)methyl]-8-hydroxy-3,11-dimethyl-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]+	398.18746	198.5
[M+Na]+	420.16940	210.3
[M-H]-	396.17290	202.0
[M+NH4]+	415.21400	209.7
[M+K]+	436.14334	203.2
[M+H-H2O]+	380.17744	188.4
[M+HCOO]-	442.17838	211.7
[M+CH3COO]-	456.19403	226.7
[M+Na-2H]-	418.15485	195.5
[M]+	397.17963	201.5
[M]-	397.18073	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18746

198.5

[M+Na]+

420.16940

210.3

[M-H]-

396.17290

202.0

[M+NH4]+

415.21400

209.7

[M+K]+

436.14334

203.2

[M+H-H2O]+

380.17744

188.4

[M+HCOO]-

442.17838

211.7

[M+CH3COO]-

456.19403

226.7

[M+Na-2H]-

418.15485

195.5

[M]+

397.17963

201.5

[M]-

397.18073

201.5

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

Schembl4747839

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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