CID 11038436

21959-36-4

Structural Information

Molecular Formula
C13H15I2NO4
SMILES
CCOC(=O)[C@H](CC1=CC(=C(C(=C1)I)O)I)NC(=O)C
InChI
InChI=1S/C13H15I2NO4/c1-3-20-13(19)11(16-7(2)17)6-8-4-9(14)12(18)10(15)5-8/h4-5,11,18H,3,6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKey
BPKHOPGWGZAARI-NSHDSACASA-N
Compound name
ethyl (2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

502.90906 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.91634 184.5
[M+Na]+ 525.89828 176.1
[M-H]- 501.90178 175.1
[M+NH4]+ 520.94288 189.1
[M+K]+ 541.87222 186.1
[M+H-H2O]+ 485.90632 171.9
[M+HCOO]- 547.90726 193.3
[M+CH3COO]- 561.92291 221.0
[M+Na-2H]- 523.88373 166.1
[M]+ 502.90851 181.2
[M]- 502.90961 181.2
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