CID 424453

Cyclo(vvff)

Structural Information

Molecular Formula
C28H36N4O4
SMILES
CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3)C(C)C
InChI
InChI=1S/C28H36N4O4/c1-17(2)23-27(35)30-21(15-19-11-7-5-8-12-19)25(33)29-22(16-20-13-9-6-10-14-20)26(34)31-24(18(3)4)28(36)32-23/h5-14,17-18,21-24H,15-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)
InChIKey
OWKLJRMFTXDULF-UHFFFAOYSA-N
Compound name
3,6-dibenzyl-9,12-di(propan-2-yl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.27365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.280926 221.8
[M+Na]+ 515.262868 223.8
[M-H]- 491.266374 218.2
[M+NH4]+ 510.307473 217.4
[M+K]+ 531.236808 215.9
[M+H-H2O]+ 475.270910 213.8
[M+HCOO]- 537.271851 223.6
[M+CH3COO]- 551.287501 231.2
[M+Na-2H]- 513.248316 212.4
[M]+ 492.27310142 209.8
[M]- 492.27419858 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.