CID 58353598

1336889-00-9

Structural Information

Molecular Formula
C17H25NO4
SMILES
CC(C)(C)C1=CC=C(C=C1)C(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H25NO4/c1-16(2,3)12-9-7-11(8-10-12)13(14(19)20)18-15(21)22-17(4,5)6/h7-10,13H,1-6H3,(H,18,21)(H,19,20)
InChIKey
BBLQLQNIDJOGBJ-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

307.17834 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 172.8
[M+Na]+ 330.16756 177.1
[M-H]- 306.17106 174.8
[M+NH4]+ 325.21216 186.9
[M+K]+ 346.14150 176.2
[M+H-H2O]+ 290.17560 167.1
[M+HCOO]- 352.17654 189.5
[M+CH3COO]- 366.19219 206.2
[M+Na-2H]- 328.15301 174.5
[M]+ 307.17779 174.6
[M]- 307.17889 174.6
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