CID 41882

Dicarboxidine dihydrochloride

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

200
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

literature stripe

Patent stripe

patents stripe