CID 22507600

213772-01-1

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC(C)(C)OC(=O)N(CCCC(=O)O)CC1=CC=CC=C1
InChI
InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17(11-7-10-14(18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19)
InChIKey
PCKHPPARUKMUTN-UHFFFAOYSA-N
Compound name
4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

293.16272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 170.7
[M+Na]+ 316.15194 174.4
[M-H]- 292.15544 173.5
[M+NH4]+ 311.19654 185.6
[M+K]+ 332.12588 173.8
[M+H-H2O]+ 276.15998 163.7
[M+HCOO]- 338.16092 190.8
[M+CH3COO]- 352.17657 204.6
[M+Na-2H]- 314.13739 172.8
[M]+ 293.16217 174.2
[M]- 293.16327 174.2
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