CID 3814972

1009260-27-8

Structural Information

Molecular Formula
C15H22N2O3
SMILES
CC1=CC=C(C=C1)CNC(=O)NC(CC(C)C)C(=O)O
InChI
InChI=1S/C15H22N2O3/c1-10(2)8-13(14(18)19)17-15(20)16-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKey
YLOIVAYOFFVRTA-UHFFFAOYSA-N
Compound name
4-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.16306 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.170336 168.3
[M+Na]+ 301.152278 171.4
[M-H]- 277.155784 170.0
[M+NH4]+ 296.196883 182.8
[M+K]+ 317.126218 169.7
[M+H-H2O]+ 261.160320 161.1
[M+HCOO]- 323.161261 188.5
[M+CH3COO]- 337.176911 204.8
[M+Na-2H]- 299.137726 167.7
[M]+ 278.16251142 167.5
[M]- 278.16360858 167.5
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

No patent data available for this compound.