CID 41882

56455-90-4

Structural Information

Molecular Formula
C20H24N2O6
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N)OCCCC(=O)O)OCCCC(=O)O)N
InChI
InChI=1S/C20H24N2O6/c21-15-7-5-13(11-17(15)27-9-1-3-19(23)24)14-6-8-16(22)18(12-14)28-10-2-4-20(25)26/h5-8,11-12H,1-4,9-10,21-22H2,(H,23,24)(H,25,26)
InChIKey
NUBOMXHHTQFVBI-UHFFFAOYSA-N
Compound name
4-[2-amino-5-[4-amino-3-(3-carboxypropoxy)phenyl]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

211
Patents

388.16342 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17070 191.2
[M+Na]+ 411.15264 195.1
[M-H]- 387.15614 194.0
[M+NH4]+ 406.19724 199.8
[M+K]+ 427.12658 191.9
[M+H-H2O]+ 371.16068 182.0
[M+HCOO]- 433.16162 210.7
[M+CH3COO]- 447.17727 222.7
[M+Na-2H]- 409.13809 189.0
[M]+ 388.16287 192.7
[M]- 388.16397 192.7
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.