CID 137332872

2227989-55-9

Structural Information

Molecular Formula
C17H25NO4
SMILES
CC1=CC(=C(C=C1)CC(CC(=O)O)NC(=O)OC(C)(C)C)C
InChI
InChI=1S/C17H25NO4/c1-11-6-7-13(12(2)8-11)9-14(10-15(19)20)18-16(21)22-17(3,4)5/h6-8,14H,9-10H2,1-5H3,(H,18,21)(H,19,20)
InChIKey
BWQCGTKQOFDGLO-UHFFFAOYSA-N
Compound name
4-(2,4-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.17834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.185616 174.1
[M+Na]+ 330.167558 178.8
[M-H]- 306.171064 176.1
[M+NH4]+ 325.212163 188.3
[M+K]+ 346.141498 177.3
[M+H-H2O]+ 290.175600 167.8
[M+HCOO]- 352.176541 192.3
[M+CH3COO]- 366.192191 207.7
[M+Na-2H]- 328.153006 173.9
[M]+ 307.17779142 176.8
[M]- 307.17888858 176.8
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.