CID 6436098

Pacrinolol

Structural Information

Molecular Formula
C23H28N2O4
SMILES
C/C(=C\C#N)/C1=CC=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3/b17-10+
InChIKey
BMAJJBHGPUHERB-LICLKQGHSA-N
Compound name
(E)-3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

160
Patents

396.2049 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.212176 199.4
[M+Na]+ 419.194118 205.2
[M-H]- 395.197624 202.5
[M+NH4]+ 414.238723 208.0
[M+K]+ 435.168058 200.1
[M+H-H2O]+ 379.202160 183.9
[M+HCOO]- 441.203101 215.6
[M+CH3COO]- 455.218751 232.3
[M+Na-2H]- 417.179566 197.7
[M]+ 396.20435142 197.8
[M]- 396.20544858 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe