PubChemLite - Asp-0819 (C25H27ClN2O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(S1)C=C(C=C2)Cl)C3=CC(=C(C=C3)N4CCO[C@@H](C4)CNC5CCC5)C(=O)O

InChI

InChI=1S/C25H27ClN2O3S/c1-15-24(20-7-6-17(26)12-23(20)32-15)16-5-8-22(21(11-16)25(29)30)28-9-10-31-19(14-28)13-27-18-3-2-4-18/h5-8,11-12,18-19,27H,2-4,9-10,13-14H2,1H3,(H,29,30)/t19-/m1/s1

InChIKey

IOWRHVVSRLGDKK-LJQANCHMSA-N

Compound name

5-(6-chloro-2-methyl-1-benzothiophen-3-yl)-2-[(2R)-2-[(cyclobutylamino)methyl]morpholin-4-yl]benzoic 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]+	471.15038	202.3
[M+Na]+	493.13232	206.8
[M-H]-	469.13582	212.5
[M+NH4]+	488.17692	204.5
[M+K]+	509.10626	204.2
[M+H-H2O]+	453.14036	188.1
[M+HCOO]-	515.14130	208.0
[M+CH3COO]-	529.15695	209.5
[M+Na-2H]-	491.11777	198.5
[M]+	470.14255	213.5
[M]-	470.14365	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.15038

202.3

[M+Na]+

493.13232

206.8

[M-H]-

469.13582

212.5

[M+NH4]+

488.17692

204.5

[M+K]+

509.10626

204.2

[M+H-H2O]+

453.14036

188.1

[M+HCOO]-

515.14130

208.0

[M+CH3COO]-

529.15695

209.5

[M+Na-2H]-

491.11777

198.5

[M]+

470.14255

213.5

[M]-

470.14365

213.5

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

Asp-0819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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