PubChemLite - 872045-91-5 (C22H31FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCN1CC2CN(CC(C1)O2)CCOC3=C(C=C(C=C3)C#N)F

InChI

InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)

InChIKey

BLLNYXOLLAVTRF-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]carbamate

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]+	435.24022	201.0
[M+Na]+	457.22216	205.9
[M-H]-	433.22566	200.5
[M+NH4]+	452.26676	206.6
[M+K]+	473.19610	201.6
[M+H-H2O]+	417.23020	184.0
[M+HCOO]-	479.23114	207.2
[M+CH3COO]-	493.24679	239.5
[M+Na-2H]-	455.20761	201.9
[M]+	434.23239	195.8
[M]-	434.23349	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.24022

201.0

[M+Na]+

457.22216

205.9

[M-H]-

433.22566

200.5

[M+NH4]+

452.26676

206.6

[M+K]+

473.19610

201.6

[M+H-H2O]+

417.23020

184.0

[M+HCOO]-

479.23114

207.2

[M+CH3COO]-

493.24679

239.5

[M+Na-2H]-

455.20761

201.9

[M]+

434.23239

195.8

[M]-

434.23349

195.8

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

872045-91-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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