CID 488258

N-(2,2-dimethylpropyl)-4-[4-[4-[n-(2,2-dimethylpropyl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]benzamidine

Structural Information

Molecular Formula
C29H44N6
SMILES
CC(C)(C)CN=C(C1=CC=C(C=C1)N2CCCN(CC2)C3=CC=C(C=C3)C(=NCC(C)(C)C)N)N
InChI
InChI=1S/C29H44N6/c1-28(2,3)20-32-26(30)22-8-12-24(13-9-22)34-16-7-17-35(19-18-34)25-14-10-23(11-15-25)27(31)33-21-29(4,5)6/h8-15H,7,16-21H2,1-6H3,(H2,30,32)(H2,31,33)
InChIKey
FQGQQKJPESIISO-UHFFFAOYSA-N
Compound name
N'-(2,2-dimethylpropyl)-4-[4-[4-[N'-(2,2-dimethylpropyl)carbamimidoyl]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

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.37001 223.4
[M+Na]+ 499.35195 222.5
[M-H]- 475.35545 231.5
[M+NH4]+ 494.39655 227.8
[M+K]+ 515.32589 223.7
[M+H-H2O]+ 459.35999 211.2
[M+HCOO]- 521.36093 237.9
[M+CH3COO]- 535.37658 251.9
[M+Na-2H]- 497.33740 222.1
[M]+ 476.36218 215.7
[M]- 476.36328 215.7
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.