CID 145888

Orciprenaline-3-o-sulfate

Structural Information

Molecular Formula
C11H17NO6S
SMILES
CC(C)NCC(C1=CC(=CC(=C1)OS(=O)(=O)O)O)O
InChI
InChI=1S/C11H17NO6S/c1-7(2)12-6-11(14)8-3-9(13)5-10(4-8)18-19(15,16)17/h3-5,7,11-14H,6H2,1-2H3,(H,15,16,17)
InChIKey
IJWHPUWEGCYHMQ-UHFFFAOYSA-N
Compound name
[3-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

291.07767 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08495 161.2
[M+Na]+ 314.06689 166.4
[M-H]- 290.07039 160.6
[M+NH4]+ 309.11149 174.4
[M+K]+ 330.04083 163.9
[M+H-H2O]+ 274.07493 155.2
[M+HCOO]- 336.07587 174.1
[M+CH3COO]- 350.09152 194.5
[M+Na-2H]- 312.05234 162.3
[M]+ 291.07712 163.7
[M]- 291.07822 163.7
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