CID 3065133

1-(heptyloxymethyl)-4-((2-hydroxy-3-(isopropylamino)propoxy)phenyl)propanone maleate (2:1)

Structural Information

Molecular Formula
C23H39NO4
SMILES
CCCCCCCOCC1=C(C=CC(=C1)C(=O)CC)OCC(CNC(C)C)O
InChI
InChI=1S/C23H39NO4/c1-5-7-8-9-10-13-27-16-20-14-19(22(26)6-2)11-12-23(20)28-17-21(25)15-24-18(3)4/h11-12,14,18,21,24-25H,5-10,13,15-17H2,1-4H3
InChIKey
RBGLYEUZGBWVBB-UHFFFAOYSA-N
Compound name
1-[3-(heptoxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.2879 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.29518 203.6
[M+Na]+ 416.27712 204.6
[M-H]- 392.28062 203.8
[M+NH4]+ 411.32172 213.8
[M+K]+ 432.25106 201.8
[M+H-H2O]+ 376.28516 195.0
[M+HCOO]- 438.28610 220.9
[M+CH3COO]- 452.30175 227.7
[M+Na-2H]- 414.26257 199.1
[M]+ 393.28735 209.8
[M]- 393.28845 209.8
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.