CID 72087

Bufeniode

Structural Information

Molecular Formula
C19H23I2NO2
SMILES
CC(CCC1=CC=CC=C1)NC(C)C(C2=CC(=C(C(=C2)I)O)I)O
InChI
InChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3
InChIKey
RFIXURDMUINBMD-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]-2,6-diiodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1519
Patents

550.9818 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.98908 206.2
[M+Na]+ 573.97102 195.6
[M-H]- 549.97452 197.0
[M+NH4]+ 569.01562 208.0
[M+K]+ 589.94496 203.4
[M+H-H2O]+ 533.97906 192.0
[M+HCOO]- 595.98000 212.2
[M+CH3COO]- 609.99565 228.8
[M+Na-2H]- 571.95647 186.3
[M]+ 550.98125 199.5
[M]- 550.98235 199.5
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