CID 165926345

(2s)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(fluorosulfonyl)oxy]phenyl}propanoic acid

Structural Information

Molecular Formula
C14H18FNO7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)F)C(=O)O
InChI
InChI=1S/C14H18FNO7S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)23-24(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
CLTVJOBZMPVREO-NSHDSACASA-N
Compound name
(2S)-3-(4-fluorosulfonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0788 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08608 177.0
[M+Na]+ 386.06802 181.4
[M-H]- 362.07152 177.3
[M+NH4]+ 381.11262 188.3
[M+K]+ 402.04196 180.3
[M+H-H2O]+ 346.07606 169.6
[M+HCOO]- 408.07700 189.0
[M+CH3COO]- 422.09265 209.2
[M+Na-2H]- 384.05347 178.4
[M]+ 363.07825 181.4
[M]- 363.07935 181.4
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

No patent data available for this compound.