1134480-55-9 (C28H36N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

MBNNJIINWKVWHB-UHFFFAOYSA-N

Compound name

3,10,17,24-tetrazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene-2,11,16,25-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	206.5
[M+Na]+	515.262868	189.5
[M-H]-	491.266374	174.9
[M+NH4]+	510.307473	204.3
[M+K]+	531.236808	192.5
[M+H-H2O]+	475.270910	202.6
[M+HCOO]-	537.271851	183.2
[M+CH3COO]-	551.287501	194.7
[M+Na-2H]-	513.248316	206.9
[M]+	492.27310142	192.9
[M]-	492.27419858	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.280926

206.5

[M+Na]+

515.262868

189.5

[M-H]-

491.266374

174.9

[M+NH4]+

510.307473

204.3

[M+K]+

531.236808

192.5

[M+H-H2O]+

475.270910

202.6

[M+HCOO]-

537.271851

183.2

[M+CH3COO]-

551.287501

194.7

[M+Na-2H]-

513.248316

206.9

[M]+

492.27310142

192.9

[M]-

492.27419858

192.9

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

1134480-55-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe