CID 488260

N-pentyl-4-[4-[4-(n-pentylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzamidine

Structural Information

Molecular Formula
C29H44N6
SMILES
CCCCCN=C(C1=CC=C(C=C1)N2CCCN(CC2)C3=CC=C(C=C3)C(=NCCCCC)N)N
InChI
InChI=1S/C29H44N6/c1-3-5-7-18-32-28(30)24-10-14-26(15-11-24)34-20-9-21-35(23-22-34)27-16-12-25(13-17-27)29(31)33-19-8-6-4-2/h10-17H,3-9,18-23H2,1-2H3,(H2,30,32)(H2,31,33)
InChIKey
VKXVIMDXHQSIDV-UHFFFAOYSA-N
Compound name
N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.36273 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.37001 224.4
[M+Na]+ 499.35195 222.5
[M-H]- 475.35545 231.6
[M+NH4]+ 494.39655 228.3
[M+K]+ 515.32589 222.1
[M+H-H2O]+ 459.35999 210.6
[M+HCOO]- 521.36093 241.8
[M+CH3COO]- 535.37658 252.2
[M+Na-2H]- 497.33740 220.9
[M]+ 476.36218 217.6
[M]- 476.36328 217.6
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.