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]+ 345.21728 185.8
[M+Na]+ 367.19922 189.4
[M-H]- 343.20272 189.1
[M+NH4]+ 362.24382 198.2
[M+K]+ 383.17316 185.5
[M+H-H2O]+ 327.20726 176.8
[M+HCOO]- 389.20820 205.9
[M+CH3COO]- 403.22385 214.1
[M+Na-2H]- 365.18467 184.4
[M]+ 344.20945 188.7
[M]- 344.21055 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.