CID 3021465

4-((alpha-(2-fluorophenyl)-2-piperidinobenzyl)aminocarbonylmethyl)benzoic acid

Structural Information

Molecular Formula
C27H27FN2O3
SMILES
C1CCN(CC1)C2=CC=CC=C2C(C3=CC=CC=C3F)NC(=O)CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C27H27FN2O3/c28-23-10-4-2-8-21(23)26(22-9-3-5-11-24(22)30-16-6-1-7-17-30)29-25(31)18-19-12-14-20(15-13-19)27(32)33/h2-5,8-15,26H,1,6-7,16-18H2,(H,29,31)(H,32,33)
InChIKey
JYUWCCUOLWYVBI-UHFFFAOYSA-N
Compound name
4-[2-[[(2-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

446.20056 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20784 207.7
[M+Na]+ 469.18978 208.5
[M-H]- 445.19328 214.4
[M+NH4]+ 464.23438 212.3
[M+K]+ 485.16372 202.3
[M+H-H2O]+ 429.19782 194.7
[M+HCOO]- 491.19876 220.6
[M+CH3COO]- 505.21441 231.9
[M+Na-2H]- 467.17523 204.9
[M]+ 446.20001 200.5
[M]- 446.20111 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe