CID 11307143

1,4,7-tribenzyl-1,4,7-triazonane

Structural Information

Molecular Formula
C27H33N3
SMILES
C1CN(CCN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C27H33N3/c1-4-10-25(11-5-1)22-28-16-18-29(23-26-12-6-2-7-13-26)20-21-30(19-17-28)24-27-14-8-3-9-15-27/h1-15H,16-24H2
InChIKey
RZMJISBZZNJJSM-UHFFFAOYSA-N
Compound name
1,4,7-tribenzyl-1,4,7-triazonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

51
Patents

399.26746 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.27474 203.1
[M+Na]+ 422.25668 199.8
[M-H]- 398.26018 200.9
[M+NH4]+ 417.30128 201.1
[M+K]+ 438.23062 199.9
[M+H-H2O]+ 382.26472 192.5
[M+HCOO]- 444.26566 201.6
[M+CH3COO]- 458.28131 202.1
[M+Na-2H]- 420.24213 202.7
[M]+ 399.26691 201.2
[M]- 399.26801 201.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe