PubChemLite - Mk-7145 (C26H30N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1COC2=O)[C@H](CN3CCN(CC3)C[C@@H](C4=C(C5=C(C=C4)C(=O)OC5)C)O)O

InChI

InChI=1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1

InChIKey

OCKGFTQIICXDQW-ZEQRLZLVSA-N

Compound name

5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-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]+	467.21768	212.6
[M+Na]+	489.19962	216.7
[M-H]-	465.20312	219.9
[M+NH4]+	484.24422	219.1
[M+K]+	505.17356	214.1
[M+H-H2O]+	449.20766	205.0
[M+HCOO]-	511.20860	219.5
[M+CH3COO]-	525.22425	219.0
[M+Na-2H]-	487.18507	205.3
[M]+	466.20985	212.6
[M]-	466.21095	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.21768

212.6

[M+Na]+

489.19962

216.7

[M-H]-

465.20312

219.9

[M+NH4]+

484.24422

219.1

[M+K]+

505.17356

214.1

[M+H-H2O]+

449.20766

205.0

[M+HCOO]-

511.20860

219.5

[M+CH3COO]-

525.22425

219.0

[M+Na-2H]-

487.18507

205.3

[M]+

466.20985

212.6

[M]-

466.21095

212.6

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

Mk-7145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe