CID 3079182

Alpha-((bis(2-methylpropyl)amino)methyl)-4-chloro-gamma-hydroxybenzenebutanamide hydrate

Structural Information

Molecular Formula
C19H31ClN2O2
SMILES
CC(C)CN(CC(C)C)CC(CC(C1=CC=C(C=C1)Cl)O)C(=O)N
InChI
InChI=1S/C19H31ClN2O2/c1-13(2)10-22(11-14(3)4)12-16(19(21)24)9-18(23)15-5-7-17(20)8-6-15/h5-8,13-14,16,18,23H,9-12H2,1-4H3,(H2,21,24)
InChIKey
HYBBRDJFFAKLBV-UHFFFAOYSA-N
Compound name
2-[[bis(2-methylpropyl)amino]methyl]-4-(4-chlorophenyl)-4-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.2074 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.21468 190.3
[M+Na]+ 377.19662 192.2
[M-H]- 353.20012 192.1
[M+NH4]+ 372.24122 202.9
[M+K]+ 393.17056 189.2
[M+H-H2O]+ 337.20466 183.7
[M+HCOO]- 399.20560 203.3
[M+CH3COO]- 413.22125 223.9
[M+Na-2H]- 375.18207 184.3
[M]+ 354.20685 192.5
[M]- 354.20795 192.5
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.