CID 12085862

156017-42-4

Structural Information

Molecular Formula
C19H18INO4
SMILES
COC(=O)[C@H](CI)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C19H18INO4/c1-24-18(22)17(10-20)21-19(23)25-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,21,23)/t17-/m0/s1
InChIKey
CWUVRMHOLORRBM-KRWDZBQOSA-N
Compound name
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

451.02805 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.03533 189.4
[M+Na]+ 474.01727 187.8
[M-H]- 450.02077 186.9
[M+NH4]+ 469.06187 200.9
[M+K]+ 489.99121 190.7
[M+H-H2O]+ 434.02531 178.5
[M+HCOO]- 496.02625 204.5
[M+CH3COO]- 510.04190 220.2
[M+Na-2H]- 472.00272 179.4
[M]+ 451.02750 190.2
[M]- 451.02860 190.2
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