CID 15957090

Bfx-1002

Structural Information

Molecular Formula
C19H23N3O7
SMILES
C1=CC2=CC(=CN=C2C(=C1)O)CN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C19H23N3O7/c23-15-3-1-2-14-8-13(9-20-19(14)15)10-22(12-18(28)29)7-6-21(11-17(26)27)5-4-16(24)25/h1-3,8-9,23H,4-7,10-12H2,(H,24,25)(H,26,27)(H,28,29)
InChIKey
HFRSNCSBVOKBNK-UHFFFAOYSA-N
Compound name
3-[carboxymethyl-[2-[carboxymethyl-[(8-hydroxyquinolin-3-yl)methyl]amino]ethyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.1536 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.16088 190.3
[M+Na]+ 428.14282 191.9
[M-H]- 404.14632 189.8
[M+NH4]+ 423.18742 197.6
[M+K]+ 444.11676 191.5
[M+H-H2O]+ 388.15086 181.5
[M+HCOO]- 450.15180 205.9
[M+CH3COO]- 464.16745 226.8
[M+Na-2H]- 426.12827 190.3
[M]+ 405.15305 193.4
[M]- 405.15415 193.4
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.