CID 72453

Mdl 27,695

Structural Information

Molecular Formula
C27H44N4
SMILES
C1=CC=C(C=C1)CNCCCNCCCCCCCNCCCNCC2=CC=CC=C2
InChI
InChI=1S/C27H44N4/c1(2-10-18-28-20-12-22-30-24-26-14-6-4-7-15-26)3-11-19-29-21-13-23-31-25-27-16-8-5-9-17-27/h4-9,14-17,28-31H,1-3,10-13,18-25H2
InChIKey
HZKTVSPJAMOCGF-UHFFFAOYSA-N
Compound name
N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

18
Patents

424.3566 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.36388 204.5
[M+Na]+ 447.34582 201.8
[M-H]- 423.34932 207.7
[M+NH4]+ 442.39042 212.4
[M+K]+ 463.31976 195.0
[M+H-H2O]+ 407.35386 192.9
[M+HCOO]- 469.35480 228.5
[M+CH3COO]- 483.37045 240.7
[M+Na-2H]- 445.33127 208.1
[M]+ 424.35605 205.3
[M]- 424.35715 205.3
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