CID 132353695

Aswmedchem h41978

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.02805 Da
Monoisotopic Mass

2.6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.