CID 56052

Ractopamine

Structural Information

Molecular Formula
C18H23NO3
SMILES
CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
InChIKey
YJQZYXCXBBCEAQ-UHFFFAOYSA-N
Compound name
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

493
References

3954
Patents

301.1678 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 172.5
[M+Na]+ 324.15702 176.1
[M-H]- 300.16052 174.6
[M+NH4]+ 319.20162 184.8
[M+K]+ 340.13096 171.6
[M+H-H2O]+ 284.16506 164.8
[M+HCOO]- 346.16600 190.6
[M+CH3COO]- 360.18165 202.0
[M+Na-2H]- 322.14247 173.5
[M]+ 301.16725 170.5
[M]- 301.16835 170.5
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