CID 16756850

T-tucb

Structural Information

Molecular Formula
C21H21F3N2O5
SMILES
C1CC(CCC1NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)OC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)
InChIKey
XDVFKCZZXOGEMN-UHFFFAOYSA-N
Compound name
4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

82
Patents

438.14026 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14754 197.3
[M+Na]+ 461.12948 199.6
[M-H]- 437.13298 200.5
[M+NH4]+ 456.17408 204.2
[M+K]+ 477.10342 196.1
[M+H-H2O]+ 421.13752 185.1
[M+HCOO]- 483.13846 211.3
[M+CH3COO]- 497.15411 228.8
[M+Na-2H]- 459.11493 197.1
[M]+ 438.13971 190.4
[M]- 438.14081 190.4
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

patents stripe