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]+ 310.16490 173.3
[M+Na]+ 332.14684 177.6
[M-H]- 308.15034 174.9
[M+NH4]+ 327.19144 187.0
[M+K]+ 348.12078 176.3
[M+H-H2O]+ 292.15488 166.4
[M+HCOO]- 354.15582 193.0
[M+CH3COO]- 368.17147 204.6
[M+Na-2H]- 330.13229 175.6
[M]+ 309.15707 177.3
[M]- 309.15817 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