CID 33572

Ritodrine

Structural Information

Molecular Formula
C17H21NO3
SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O
InChI
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
InChIKey
IOVGROKTTNBUGK-SJCJKPOMSA-N
Compound name
4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1147
References

18618
Patents

287.15213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 168.0
[M+Na]+ 310.141348 172.1
[M-H]- 286.144854 170.4
[M+NH4]+ 305.185953 180.9
[M+K]+ 326.115288 167.8
[M+H-H2O]+ 270.149390 160.5
[M+HCOO]- 332.150331 186.4
[M+CH3COO]- 346.165981 199.0
[M+Na-2H]- 308.126796 169.6
[M]+ 287.15158142 165.7
[M]- 287.15267858 165.7
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