CID 503778

Amd7050

Structural Information

Molecular Formula
C27H36N6
SMILES
C1CNCCN(CCNCCC2=CC=CC1=N2)CC3=CC=C(C=C3)CNCC4=CC=CC=N4
InChI
InChI=1S/C27H36N6/c1-2-13-31-27(4-1)21-30-20-23-7-9-24(10-8-23)22-33-18-16-28-14-11-25-5-3-6-26(32-25)12-15-29-17-19-33/h1-10,13,28-30H,11-12,14-22H2
InChIKey
DZMPVGVHOGGLAB-UHFFFAOYSA-N
Compound name
N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

444.30014 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.30742 203.6
[M+Na]+ 467.28936 203.5
[M-H]- 443.29286 199.4
[M+NH4]+ 462.33396 201.3
[M+K]+ 483.26330 194.7
[M+H-H2O]+ 427.29740 192.6
[M+HCOO]- 489.29834 208.9
[M+CH3COO]- 503.31399 205.0
[M+Na-2H]- 465.27481 206.7
[M]+ 444.29959 190.3
[M]- 444.30069 190.3
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