CID 15957089

Bfx-1001

Structural Information

Molecular Formula
C18H21N3O7
SMILES
C1=CC2=CC(=CN=C2C(=C1)O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H21N3O7/c22-14-3-1-2-13-6-12(7-19-18(13)14)8-20(9-15(23)24)4-5-21(10-16(25)26)11-17(27)28/h1-3,6-7,22H,4-5,8-11H2,(H,23,24)(H,25,26)(H,27,28)
InChIKey
AMAQIBGXDGLVJI-UHFFFAOYSA-N
Compound name
2-[2-[bis(carboxymethyl)amino]ethyl-[(8-hydroxyquinolin-3-yl)methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.13794 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14522 185.9
[M+Na]+ 414.12716 188.0
[M-H]- 390.13066 185.5
[M+NH4]+ 409.17176 193.7
[M+K]+ 430.10110 187.7
[M+H-H2O]+ 374.13520 177.2
[M+HCOO]- 436.13614 201.8
[M+CH3COO]- 450.15179 223.9
[M+Na-2H]- 412.11261 186.4
[M]+ 391.13739 188.6
[M]- 391.13849 188.6
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

No patent data available for this compound.