CID 450460

[123i]iodobenzovesamicol

Structural Information

Molecular Formula
C21H24INO
SMILES
C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=C(C[C@H]3O)C=CC=C4[123I]
InChI
InChI=1S/C21H24INO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1/i22-4
InChIKey
FHYAUNJNVMGZQN-YKBXEZAISA-N
Compound name
(2R,3R)-5-(123I)iodanyl-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

429.09137 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09865 179.9
[M+Na]+ 452.08059 176.8
[M-H]- 428.08409 178.3
[M+NH4]+ 447.12519 187.4
[M+K]+ 468.05453 176.3
[M+H-H2O]+ 412.08863 166.1
[M+HCOO]- 474.08957 188.1
[M+CH3COO]- 488.10522 184.0
[M+Na-2H]- 450.06604 170.0
[M]+ 429.09082 169.3
[M]- 429.09192 169.3
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