CID 46937085

Ns00072424

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CCOC(=O)[C@@H](CC1=CC2=C(C=C1)C=CC(=C2)C(N)N)C3=CC=C(C=C3)O[C@H]4CCNC4
InChI
InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
InChIKey
LOYXUXZQQVEADT-ZEQRLZLVSA-N
Compound name
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.23654 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.243816 204.9
[M+Na]+ 456.225758 205.9
[M-H]- 432.229264 210.7
[M+NH4]+ 451.270363 213.0
[M+K]+ 472.199698 200.7
[M+H-H2O]+ 416.233800 194.8
[M+HCOO]- 478.234741 219.8
[M+CH3COO]- 492.250391 232.4
[M+Na-2H]- 454.211206 201.3
[M]+ 433.23599142 200.5
[M]- 433.23708858 200.5
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.