CID 2680

Cetraxate

Structural Information

Molecular Formula
C17H23NO4
SMILES
C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)
InChIKey
FHRSHSOEWXUORL-UHFFFAOYSA-N
Compound name
3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

88
References

24807
Patents

305.16272 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 173.0
[M+Na]+ 328.15194 181.6
[M+NH4]+ 323.19654 178.8
[M+K]+ 344.12588 176.7
[M-H]- 304.15544 175.0
[M+Na-2H]- 326.13739 176.6
[M]+ 305.16217 174.3
[M]- 305.16327 174.3
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