CID 467377

Phen-cyclam

Structural Information

Molecular Formula
C23H32N6
SMILES
C1CNCCNCCCN(CCNC1)CC2=C3C=CC=NC3=C4C(=C2)C=CC=N4
InChI
InChI=1S/C23H32N6/c1-5-19-17-20(21-6-2-11-28-23(21)22(19)27-10-1)18-29-15-4-9-25-13-12-24-7-3-8-26-14-16-29/h1-2,5-6,10-11,17,24-26H,3-4,7-9,12-16,18H2
InChIKey
HGLXHWJVMHJHIA-UHFFFAOYSA-N
Compound name
5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-1,10-phenanthroline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

392.26886 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.27614 194.5
[M+Na]+ 415.25808 196.5
[M-H]- 391.26158 187.4
[M+NH4]+ 410.30268 193.3
[M+K]+ 431.23202 187.2
[M+H-H2O]+ 375.26612 183.9
[M+HCOO]- 437.26706 195.8
[M+CH3COO]- 451.28271 196.1
[M+Na-2H]- 413.24353 197.3
[M]+ 392.26831 178.7
[M]- 392.26941 178.7
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