CID 86222841

1802736-56-6

Structural Information

Molecular Formula
C13H24INO4
SMILES
CC(C)(C)OC(=O)C[C@@H](CI)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H24INO4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1
InChIKey
FHEMZYHXWAKDML-VIFPVBQESA-N
Compound name
tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

385.075 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08228 184.5
[M+Na]+ 408.06422 181.7
[M-H]- 384.06772 177.8
[M+NH4]+ 403.10882 195.8
[M+K]+ 424.03816 188.2
[M+H-H2O]+ 368.07226 175.7
[M+HCOO]- 430.07320 197.1
[M+CH3COO]- 444.08885 209.3
[M+Na-2H]- 406.04967 173.2
[M]+ 385.07445 185.9
[M]- 385.07555 185.9
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