CID 2755956

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

Structural Information

Molecular Formula
C14H18INO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)I)C(=O)O
InChI
InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
JZLZDBGQWRBTHN-NSHDSACASA-N
Compound name
(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

479
Patents

391.02805 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03533 182.6
[M+Na]+ 414.01727 180.2
[M-H]- 390.02077 177.6
[M+NH4]+ 409.06187 192.5
[M+K]+ 429.99121 184.8
[M+H-H2O]+ 374.02531 172.5
[M+HCOO]- 436.02625 196.3
[M+CH3COO]- 450.04190 207.6
[M+Na-2H]- 412.00272 171.4
[M]+ 391.02750 181.0
[M]- 391.02860 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe