CID 41835

Medroxalol

Structural Information

Molecular Formula
C20H24N2O5
SMILES
CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)N)O
InChI
InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)
InChIKey
MPQWSYJGFLADEW-UHFFFAOYSA-N
Compound name
5-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

1171
Patents

372.16852 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.175796 190.6
[M+Na]+ 395.157738 193.7
[M-H]- 371.161244 196.0
[M+NH4]+ 390.202343 200.1
[M+K]+ 411.131678 192.5
[M+H-H2O]+ 355.165780 182.9
[M+HCOO]- 417.166721 206.5
[M+CH3COO]- 431.182371 219.8
[M+Na-2H]- 393.143186 190.2
[M]+ 372.16797142 191.0
[M]- 372.16906858 191.0
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