CID 10875457

Chembl419870

Structural Information

Molecular Formula
C27H40N4
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CNCCCCNCCCCNCCCCN
InChI
InChI=1S/C27H40N4/c28-15-5-6-16-29-17-7-8-18-30-19-9-10-20-31-22-27-25-13-3-1-11-23(25)21-24-12-2-4-14-26(24)27/h1-4,11-14,21,29-31H,5-10,15-20,22,28H2
InChIKey
IJWFKKQEOWGDGC-UHFFFAOYSA-N
Compound name
N'-[4-[4-(anthracen-9-ylmethylamino)butylamino]butyl]butane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

420.3253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.33258 200.7
[M+Na]+ 443.31452 202.3
[M-H]- 419.31802 203.2
[M+NH4]+ 438.35912 211.4
[M+K]+ 459.28846 194.6
[M+H-H2O]+ 403.32256 190.4
[M+HCOO]- 465.32350 223.5
[M+CH3COO]- 479.33915 241.6
[M+Na-2H]- 441.29997 206.7
[M]+ 420.32475 202.7
[M]- 420.32585 202.7
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