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

15
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.