1134480-57-1 (C28H36N4O4)

Structural Information

Molecular Formula

SMILES

C1CCCNC(=O)C2=CC(=CC=C2)C(=O)NCCCCCCNC(=O)C3=CC=C(C=C3)C(=O)NCC1

InChI

InChI=1S/C28H36N4O4/c33-25-21-12-14-22(15-13-21)26(34)30-17-6-2-4-8-19-32-28(36)24-11-9-10-23(20-24)27(35)31-18-7-3-1-5-16-29-25/h9-15,20H,1-8,16-19H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)

InChIKey

KBJVGVRPIPIOHZ-UHFFFAOYSA-N

Compound name

3,10,18,25-tetrazatricyclo[25.2.2.112,16]dotriaconta-1(30),12(32),13,15,27(31),28-hexaene-2,11,17,26-tetrone

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	210.7
[M+Na]+	515.262868	198.0
[M-H]-	491.266374	182.5
[M+NH4]+	510.307473	212.3
[M+K]+	531.236808	197.8
[M+H-H2O]+	475.270910	205.8
[M+HCOO]-	537.271851	189.8
[M+CH3COO]-	551.287501	201.5
[M+Na-2H]-	513.248316	213.9
[M]+	492.27310142	200.4
[M]-	492.27419858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.280926

210.7

[M+Na]+

515.262868

198.0

[M-H]-

491.266374

182.5

[M+NH4]+

510.307473

212.3

[M+K]+

531.236808

197.8

[M+H-H2O]+

475.270910

205.8

[M+HCOO]-

537.271851

189.8

[M+CH3COO]-

551.287501

201.5

[M+Na-2H]-

513.248316

213.9

[M]+

492.27310142

200.4

[M]-

492.27419858

200.4

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

1134480-57-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe