CID 22291136

3-({1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}oxy)benzoic acid

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC(C)(C)OC(=O)N1CCC(C1)OC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-13(10-17)21-12-6-4-5-11(9-12)14(18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H,18,19)
InChIKey
SXRIFGDPTJFUDM-UHFFFAOYSA-N
Compound name
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

307.14197 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.149246 170.9
[M+Na]+ 330.131188 176.0
[M-H]- 306.134694 174.8
[M+NH4]+ 325.175793 185.3
[M+K]+ 346.105128 174.7
[M+H-H2O]+ 290.139230 164.1
[M+HCOO]- 352.140171 187.6
[M+CH3COO]- 366.155821 199.9
[M+Na-2H]- 328.116636 170.8
[M]+ 307.14142142 171.9
[M]- 307.14251858 171.9
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