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 170.4
[M+Na]+ 342.09817 175.3
[M-H]- 318.10167 169.6
[M+NH4]+ 337.14277 182.7
[M+K]+ 358.07211 172.5
[M+H-H2O]+ 302.10621 164.5
[M+HCOO]- 364.10715 182.1
[M+CH3COO]- 378.12280 199.4
[M+Na-2H]- 340.08362 172.8
[M]+ 319.10840 173.5
[M]- 319.10950 173.5
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.