CID 167735219

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

Structural Information

Molecular Formula
C14H18ClNO6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C14H18ClNO6S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)23(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
ZFUWZYIIVPPXJY-NSHDSACASA-N
Compound name
(2S)-3-(4-chlorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.05432 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06160 176.1
[M+Na]+ 386.04354 181.6
[M-H]- 362.04704 178.5
[M+NH4]+ 381.08814 188.7
[M+K]+ 402.01748 178.5
[M+H-H2O]+ 346.05158 171.2
[M+HCOO]- 408.05252 184.8
[M+CH3COO]- 422.06817 208.0
[M+Na-2H]- 384.02899 177.6
[M]+ 363.05377 182.5
[M]- 363.05487 182.5
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.