CID 3062687

1-propanone, 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-(1-methyl-1h-pyrrol-2-yl)-, (e)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C20H28N2O3
SMILES
CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CN2C)O
InChI
InChI=1S/C20H28N2O3/c1-3-12-21-14-17(23)15-25-20-9-5-4-8-18(20)19(24)11-10-16-7-6-13-22(16)2/h4-9,13,17,21,23H,3,10-12,14-15H2,1-2H3
InChIKey
ZUWOINXNSYNKRJ-UHFFFAOYSA-N
Compound name
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrrol-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.21 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.217276 185.8
[M+Na]+ 367.199218 189.4
[M-H]- 343.202724 189.1
[M+NH4]+ 362.243823 198.2
[M+K]+ 383.173158 185.5
[M+H-H2O]+ 327.207260 176.8
[M+HCOO]- 389.208201 205.9
[M+CH3COO]- 403.223851 214.1
[M+Na-2H]- 365.184666 184.4
[M]+ 344.20945142 188.7
[M]- 344.21054858 188.7
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.