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

literature stripe

Patent stripe

patents stripe