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

39
Patents

307.14197 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14925 170.9
[M+Na]+ 330.13119 176.0
[M-H]- 306.13469 174.8
[M+NH4]+ 325.17579 185.3
[M+K]+ 346.10513 174.7
[M+H-H2O]+ 290.13923 164.1
[M+HCOO]- 352.14017 187.6
[M+CH3COO]- 366.15582 199.9
[M+Na-2H]- 328.11664 170.8
[M]+ 307.14142 171.9
[M]- 307.14252 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