PubChemLite - Schembl14033586 (C21H23FN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(CC3C(=O)N(C)C)CC4=CC=C(C=C4)F

InChI

InChI=1S/C21H23FN4O4/c1-23(2)19(28)14-11-25(10-12-4-6-13(22)7-5-12)20(29)15-16(14)26-9-8-24(3)21(30)17(26)18(15)27/h4-7,14,27H,8-11H2,1-3H3

InChIKey

MHQLAOBSTCTKMQ-UHFFFAOYSA-N

Compound name

5-[(4-fluorophenyl)methyl]-8-hydroxy-N,N,11-trimethyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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]+	415.17760	199.6
[M+Na]+	437.15954	207.4
[M-H]-	413.16304	203.1
[M+NH4]+	432.20414	209.6
[M+K]+	453.13348	202.5
[M+H-H2O]+	397.16758	189.4
[M+HCOO]-	459.16852	210.8
[M+CH3COO]-	473.18417	232.9
[M+Na-2H]-	435.14499	195.6
[M]+	414.16977	199.0
[M]-	414.17087	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.17760

199.6

[M+Na]+

437.15954

207.4

[M-H]-

413.16304

203.1

[M+NH4]+

432.20414

209.6

[M+K]+

453.13348

202.5

[M+H-H2O]+

397.16758

189.4

[M+HCOO]-

459.16852

210.8

[M+CH3COO]-

473.18417

232.9

[M+Na-2H]-

435.14499

195.6

[M]+

414.16977

199.0

[M]-

414.17087

199.0

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

Schembl14033586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe