CID 258686

440667-78-7

Structural Information

Molecular Formula
C20H25N3O5
SMILES
CCOC(=O)C(CC1=CC(=C(C(=C1)N)OC2=CC=C(C=C2)OC)N)NC(=O)C
InChI
InChI=1S/C20H25N3O5/c1-4-27-20(25)18(23-12(2)24)11-13-9-16(21)19(17(22)10-13)28-15-7-5-14(26-3)6-8-15/h5-10,18H,4,11,21-22H2,1-3H3,(H,23,24)
InChIKey
HSPGVWWLMFCIKW-UHFFFAOYSA-N
Compound name
ethyl 2-acetamido-3-[3,5-diamino-4-(4-methoxyphenoxy)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

387.1794 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18668 193.4
[M+Na]+ 410.16862 197.4
[M-H]- 386.17212 199.1
[M+NH4]+ 405.21322 203.3
[M+K]+ 426.14256 195.9
[M+H-H2O]+ 370.17666 183.8
[M+HCOO]- 432.17760 215.8
[M+CH3COO]- 446.19325 229.8
[M+Na-2H]- 408.15407 191.2
[M]+ 387.17885 195.6
[M]- 387.17995 195.6
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