CID 10056484

3'-((heptyloxy)methyl)-4'-(2-hydroxy-3-(isopropylamino)propoxy)acetophenone fumarate (2:1)

Structural Information

Molecular Formula
C22H37NO4
SMILES
CCCCCCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O
InChI
InChI=1S/C22H37NO4/c1-5-6-7-8-9-12-26-15-20-13-19(18(4)24)10-11-22(20)27-16-21(25)14-23-17(2)3/h10-11,13,17,21,23,25H,5-9,12,14-16H2,1-4H3
InChIKey
QLDWLHNHMNSRNI-UHFFFAOYSA-N
Compound name
1-[3-(heptoxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.27225 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.27953 199.1
[M+Na]+ 402.26147 200.6
[M-H]- 378.26497 199.5
[M+NH4]+ 397.30607 209.9
[M+K]+ 418.23541 197.9
[M+H-H2O]+ 362.26951 190.8
[M+HCOO]- 424.27045 216.8
[M+CH3COO]- 438.28610 224.8
[M+Na-2H]- 400.24692 195.1
[M]+ 379.27170 204.9
[M]- 379.27280 204.9
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.