PubChemLite - Lapaquistat (C31H39ClN2O8)

Structural Information

Molecular Formula

SMILES

CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)CO

InChI

InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1

InChIKey

HDGUKVZPMPJBFK-LEAFIULHSA-N

Compound name

2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

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]+	603.24678	240.7
[M+Na]+	625.22872	243.2
[M-H]-	601.23222	246.5
[M+NH4]+	620.27332	239.8
[M+K]+	641.20266	246.6
[M+H-H2O]+	585.23676	230.3
[M+HCOO]-	647.23770	241.0
[M+CH3COO]-	661.25335	256.5
[M+Na-2H]-	623.21417	235.4
[M]+	602.23895	242.6
[M]-	602.24005	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.24678

240.7

[M+Na]+

625.22872

243.2

[M-H]-

601.23222

246.5

[M+NH4]+

620.27332

239.8

[M+K]+

641.20266

246.6

[M+H-H2O]+

585.23676

230.3

[M+HCOO]-

647.23770

241.0

[M+CH3COO]-

661.25335

256.5

[M+Na-2H]-

623.21417

235.4

[M]+

602.23895

242.6

[M]-

602.24005

242.6

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

Lapaquistat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe