PubChemLite - Lapaquistat acetate (C33H41ClN2O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(C)(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

InChI

InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1

InChIKey

CMLUGNQVANVZHY-POURPWNDSA-N

Compound name

2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-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]+	645.25734	246.9
[M+Na]+	667.23928	248.7
[M-H]-	643.24278	253.7
[M+NH4]+	662.28388	244.7
[M+K]+	683.21322	253.5
[M+H-H2O]+	627.24732	236.3
[M+HCOO]-	689.24826	247.5
[M+CH3COO]-	703.26391	265.3
[M+Na-2H]-	665.22473	240.8
[M]+	644.24951	251.2
[M]-	644.25061	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.25734

246.9

[M+Na]+

667.23928

248.7

[M-H]-

643.24278

253.7

[M+NH4]+

662.28388

244.7

[M+K]+

683.21322

253.5

[M+H-H2O]+

627.24732

236.3

[M+HCOO]-

689.24826

247.5

[M+CH3COO]-

703.26391

265.3

[M+Na-2H]-

665.22473

240.8

[M]+

644.24951

251.2

[M]-

644.25061

251.2

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

Lapaquistat acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe