CID 444406

Methyl (3s)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

Structural Information

Molecular Formula
C20H24N4O2
SMILES
COC(=O)C[C@H](CCC1=CC=C(C=C1)C(=N)N)C2=CC(=CC=C2)C(=N)N
InChI
InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
InChIKey
PVALLOSAENRPQO-INIZCTEOSA-N
Compound name
methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1899 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.19718 187.2
[M+Na]+ 375.17912 189.1
[M-H]- 351.18262 192.2
[M+NH4]+ 370.22372 197.6
[M+K]+ 391.15306 185.3
[M+H-H2O]+ 335.18716 177.8
[M+HCOO]- 397.18810 209.2
[M+CH3COO]- 411.20375 226.7
[M+Na-2H]- 373.16457 185.4
[M]+ 352.18935 182.5
[M]- 352.19045 182.5
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

No patent data available for this compound.