CID 68538010

2-[4-(3-{[(tert-butoxy)carbonyl]amino}propyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C16H23NO5
SMILES
CC(C)(C)OC(=O)NCCCC1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-4-5-12-6-8-13(9-7-12)21-11-14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
YOJZCQCNBHNKOS-UHFFFAOYSA-N
Compound name
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.15762 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 173.3
[M+Na]+ 332.146838 177.6
[M-H]- 308.150344 174.9
[M+NH4]+ 327.191443 187.0
[M+K]+ 348.120778 176.3
[M+H-H2O]+ 292.154880 166.4
[M+HCOO]- 354.155821 193.0
[M+CH3COO]- 368.171471 204.6
[M+Na-2H]- 330.132286 175.6
[M]+ 309.15707142 177.3
[M]- 309.15816858 177.3
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