CID 46737402

Fmoc-3-iodo-l-phenylalanine

Structural Information

Molecular Formula
C24H20INO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=CC=C4)I)C(=O)O
InChI
InChI=1S/C24H20INO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey
SSKOJXLIQFVOGC-QFIPXVFZSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

513.0437 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.05098 205.4
[M+Na]+ 536.03292 202.9
[M-H]- 512.03642 204.3
[M+NH4]+ 531.07752 213.2
[M+K]+ 552.00686 204.0
[M+H-H2O]+ 496.04096 193.2
[M+HCOO]- 558.04190 218.4
[M+CH3COO]- 572.05755 230.0
[M+Na-2H]- 534.01837 194.3
[M]+ 513.04315 203.8
[M]- 513.04425 203.8
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