CID 3065127

1-propanone, 1-(3-(ethoxymethyl)-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (e)-2-butenedioate (2:1) (salt)

Structural Information

Molecular Formula
C18H29NO4
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC(CNC(C)C)O)COCC
InChI
InChI=1S/C18H29NO4/c1-5-17(21)14-7-8-18(15(9-14)11-22-6-2)23-12-16(20)10-19-13(3)4/h7-9,13,16,19-20H,5-6,10-12H2,1-4H3
InChIKey
CCMGNXCIXYOAOL-UHFFFAOYSA-N
Compound name
1-[3-(ethoxymethyl)-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

323.20966 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.21694 181.0
[M+Na]+ 346.19888 184.2
[M-H]- 322.20238 182.2
[M+NH4]+ 341.24348 194.1
[M+K]+ 362.17282 182.5
[M+H-H2O]+ 306.20692 173.4
[M+HCOO]- 368.20786 200.0
[M+CH3COO]- 382.22351 213.0
[M+Na-2H]- 344.18433 179.1
[M]+ 323.20911 185.4
[M]- 323.21021 185.4
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.