CID 147798

4,4'-(1,5-pentanediylbis(oxy))bis(3-methoxybenzenecarboximidamide)

Structural Information

Molecular Formula
C21H28N4O4
SMILES
COC1=C(C=CC(=C1)C(=N)N)OCCCCCOC2=C(C=C(C=C2)C(=N)N)OC
InChI
InChI=1S/C21H28N4O4/c1-26-18-12-14(20(22)23)6-8-16(18)28-10-4-3-5-11-29-17-9-7-15(21(24)25)13-19(17)27-2/h6-9,12-13H,3-5,10-11H2,1-2H3,(H3,22,23)(H3,24,25)
InChIKey
TYWWXLGHQBRSIH-UHFFFAOYSA-N
Compound name
4-[5-(4-carbamimidoyl-2-methoxyphenoxy)pentoxy]-3-methoxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

400.21106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.21834 196.8
[M+Na]+ 423.20028 199.7
[M-H]- 399.20378 202.0
[M+NH4]+ 418.24488 205.7
[M+K]+ 439.17422 196.8
[M+H-H2O]+ 383.20832 186.5
[M+HCOO]- 445.20926 220.5
[M+CH3COO]- 459.22491 236.3
[M+Na-2H]- 421.18573 195.7
[M]+ 400.21051 197.9
[M]- 400.21161 197.9
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.