CID 3062689

1-propanone, 1-(2-(3-(bis(1-methylethyl)amino)-2-hydroxypropoxy)phenyl)-3-(1-methyl-1h-pyrrol-2-yl)-, (e)-2-butenedioate (2:1) (salt)

Structural Information

Molecular Formula
C23H34N2O3
SMILES
CC(C)N(CC(COC1=CC=CC=C1C(=O)CCC2=CC=CN2C)O)C(C)C
InChI
InChI=1S/C23H34N2O3/c1-17(2)25(18(3)4)15-20(26)16-28-23-11-7-6-10-21(23)22(27)13-12-19-9-8-14-24(19)5/h6-11,14,17-18,20,26H,12-13,15-16H2,1-5H3
InChIKey
NTGSWOVVHLLCKD-UHFFFAOYSA-N
Compound name
1-[2-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]-3-(1-methylpyrrol-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.25696 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.26424 199.5
[M+Na]+ 409.24618 201.5
[M-H]- 385.24968 204.0
[M+NH4]+ 404.29078 210.8
[M+K]+ 425.22012 199.5
[M+H-H2O]+ 369.25422 190.4
[M+HCOO]- 431.25516 217.2
[M+CH3COO]- 445.27081 228.0
[M+Na-2H]- 407.23163 193.7
[M]+ 386.25641 203.6
[M]- 386.25751 203.6
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.