CID 46780103

Rac albuterol-4-sulfate

Structural Information

Molecular Formula
C13H21NO6S
SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)OS(=O)(=O)O)CO)O
InChI
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)
InChIKey
FPMLHYFHLRTRMB-UHFFFAOYSA-N
Compound name
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.10895 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11623 172.0
[M+Na]+ 342.09817 178.2
[M+NH4]+ 337.14277 175.5
[M+K]+ 358.07211 175.4
[M-H]- 318.10167 168.9
[M+Na-2H]- 340.08362 173.0
[M]+ 319.10840 172.0
[M]- 319.10950 172.0
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

No patent data available for this compound.