CID 3013107

Chembl536121

Structural Information

Molecular Formula
C32H50N6
SMILES
CCCCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCCCC)N)N
InChI
InChI=1S/C32H50N6/c1-3-5-7-9-11-21-35-31(33)27-13-17-29(18-14-27)37-23-25-38(26-24-37)30-19-15-28(16-20-30)32(34)36-22-12-10-8-6-4-2/h13-20H,3-12,21-26H2,1-2H3,(H2,33,35)(H2,34,36)
InChIKey
OMRONSLWUTWWBP-UHFFFAOYSA-N
Compound name
N'-heptyl-4-[4-[4-(N'-heptylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

518.40967 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.41695 235.4
[M+Na]+ 541.39889 232.5
[M-H]- 517.40239 240.5
[M+NH4]+ 536.44349 237.5
[M+K]+ 557.37283 225.3
[M+H-H2O]+ 501.40693 221.0
[M+HCOO]- 563.40787 252.1
[M+CH3COO]- 577.42352 263.5
[M+Na-2H]- 539.38434 230.8
[M]+ 518.40912 232.1
[M]- 518.41022 232.1
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.