84916-44-9 (C28H36N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)OC(CN2CCN(CC2)C3=CC=CC=N3)CN4C(=O)C5C6CC(C5C4=O)C=C6

InChI

InChI=1S/C28H36N4O4/c33-26-24-20-9-10-21(16-20)25(24)27(34)32(26)18-22(36-28(35)19-6-2-1-3-7-19)17-30-12-14-31(15-13-30)23-8-4-5-11-29-23/h4-5,8-11,19-22,24-25H,1-3,6-7,12-18H2

InChIKey

ULKHRUFXVDAUQN-UHFFFAOYSA-N

Compound name

[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate

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]+	493.280926	218.0
[M+Na]+	515.262868	217.4
[M-H]-	491.266374	224.0
[M+NH4]+	510.307473	225.6
[M+K]+	531.236808	212.6
[M+H-H2O]+	475.270910	207.2
[M+HCOO]-	537.271851	222.6
[M+CH3COO]-	551.287501	221.7
[M+Na-2H]-	513.248316	206.0
[M]+	492.27310142	211.9
[M]-	492.27419858	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.280926

218.0

[M+Na]+

515.262868

217.4

[M-H]-

491.266374

224.0

[M+NH4]+

510.307473

225.6

[M+K]+

531.236808

212.6

[M+H-H2O]+

475.270910

207.2

[M+HCOO]-

537.271851

222.6

[M+CH3COO]-

551.287501

221.7

[M+Na-2H]-

513.248316

206.0

[M]+

492.27310142

211.9

[M]-

492.27419858

211.9

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

84916-44-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe