CID 65829

Rotraxate

Structural Information

Molecular Formula
C17H23NO3
SMILES
C1CC(CCC1CN)C(=O)C2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)
InChIKey
NVBZUCIQNYPGCI-UHFFFAOYSA-N
Compound name
3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

597
Patents

289.1678 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17508 170.1
[M+Na]+ 312.15702 179.1
[M+NH4]+ 307.20162 176.5
[M+K]+ 328.13096 173.7
[M-H]- 288.16052 172.7
[M+Na-2H]- 310.14247 174.2
[M]+ 289.16725 171.7
[M]- 289.16835 171.7
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