PubChemLite - Macrocycle derivative 13 (C20H18FN5O3)

Structural Information

Molecular Formula

SMILES

CC1C2=C(C=CC(=C2)F)OCCOC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C

InChI

InChI=1S/C20H18FN5O3/c1-11-14-8-13(21)3-4-16(14)27-5-6-28-20-18(15(9-22)26(2)25-20)12-7-17(29-11)19(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)

InChIKey

IAURDDBZTWBKOT-UHFFFAOYSA-N

Compound name

20-amino-14-fluoro-4,17-dimethyl-7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

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]+	396.14665	188.9
[M+Na]+	418.12859	201.7
[M-H]-	394.13209	187.0
[M+NH4]+	413.17319	193.5
[M+K]+	434.10253	196.1
[M+H-H2O]+	378.13663	175.4
[M+HCOO]-	440.13757	196.1
[M+CH3COO]-	454.15322	195.4
[M+Na-2H]-	416.11404	190.3
[M]+	395.13882	183.7
[M]-	395.13992	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.14665

188.9

[M+Na]+

418.12859

201.7

[M-H]-

394.13209

187.0

[M+NH4]+

413.17319

193.5

[M+K]+

434.10253

196.1

[M+H-H2O]+

378.13663

175.4

[M+HCOO]-

440.13757

196.1

[M+CH3COO]-

454.15322

195.4

[M+Na-2H]-

416.11404

190.3

[M]+

395.13882

183.7

[M]-

395.13992

183.7

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

Macrocycle derivative 13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe