CID 176648

Benalaxyl-m

Structural Information

Molecular Formula
C20H23NO3
SMILES
CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2
InChI
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1
InChIKey
CJPQIRJHIZUAQP-MRXNPFEDSA-N
Compound name
methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

43
References

44004
Patents

325.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17508 178.7
[M+Na]+ 348.15702 183.5
[M-H]- 324.16052 186.4
[M+NH4]+ 343.20162 192.8
[M+K]+ 364.13096 181.8
[M+H-H2O]+ 308.16506 170.1
[M+HCOO]- 370.16600 200.6
[M+CH3COO]- 384.18165 216.4
[M+Na-2H]- 346.14247 178.2
[M]+ 325.16725 182.1
[M]- 325.16835 182.1
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

No patent data available for this compound.