Brn 0593523 (C28H38N2O6)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)CC(COC3=CC=C(C=C3)C(=O)CC)O)O

InChI

InChI=1S/C28H38N2O6/c1-3-27(33)21-5-9-25(10-6-21)35-19-23(31)17-29-13-15-30(16-14-29)18-24(32)20-36-26-11-7-22(8-12-26)28(34)4-2/h5-12,23-24,31-32H,3-4,13-20H2,1-2H3

InChIKey

QYFFNWKKZOLFQH-UHFFFAOYSA-N

Compound name

1-[4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]propoxy]phenyl]propan-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.280256	221.4
[M+Na]+	521.262198	219.9
[M-H]-	497.265704	223.2
[M+NH4]+	516.306803	222.4
[M+K]+	537.236138	216.4
[M+H-H2O]+	481.270240	209.4
[M+HCOO]-	543.271181	229.6
[M+CH3COO]-	557.286831	239.0
[M+Na-2H]-	519.247646	215.0
[M]+	498.27243142	221.3
[M]-	498.27352858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.280256

221.4

[M+Na]+

521.262198

219.9

[M-H]-

497.265704

223.2

[M+NH4]+

516.306803

222.4

[M+K]+

537.236138

216.4

[M+H-H2O]+

481.270240

209.4

[M+HCOO]-

543.271181

229.6

[M+CH3COO]-

557.286831

239.0

[M+Na-2H]-

519.247646

215.0

[M]+

498.27243142

221.3

[M]-

498.27352858

221.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brn 0593523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe