PubChemLite - Schembl4750169 (C23H25FN4O5)

Structural Information

Molecular Formula

SMILES

CN1CC(C2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC=C(C=C4)F)O)C(=O)N5CCOCC5

InChI

InChI=1S/C23H25FN4O5/c1-25-13-16(21(30)26-8-10-33-11-9-26)18-17(22(25)31)20(29)19-23(32)27(6-7-28(18)19)12-14-2-4-15(24)5-3-14/h2-5,16,29H,6-13H2,1H3

InChIKey

ZQYRSXKIZAUSLQ-UHFFFAOYSA-N

Compound name

11-[(4-fluorophenyl)methyl]-8-hydroxy-5-methyl-3-(morpholine-4-carbonyl)-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]+	457.18818	212.7
[M+Na]+	479.17012	218.4
[M-H]-	455.17362	216.0
[M+NH4]+	474.21472	216.8
[M+K]+	495.14406	213.0
[M+H-H2O]+	439.17816	200.2
[M+HCOO]-	501.17910	216.3
[M+CH3COO]-	515.19475	217.7
[M+Na-2H]-	477.15557	206.5
[M]+	456.18035	207.7
[M]-	456.18145	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18818

212.7

[M+Na]+

479.17012

218.4

[M-H]-

455.17362

216.0

[M+NH4]+

474.21472

216.8

[M+K]+

495.14406

213.0

[M+H-H2O]+

439.17816

200.2

[M+HCOO]-

501.17910

216.3

[M+CH3COO]-

515.19475

217.7

[M+Na-2H]-

477.15557

206.5

[M]+

456.18035

207.7

[M]-

456.18145

207.7

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

Schembl4750169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe