PubChemLite - Chembl4785255 (C34H30ClN5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C2=NC3=CC=CC=C3N=C2)COC4=C(C=C(C(=C4)OCC5=CC(=CN=C5)C#N)CN[C@](C)(CO)C(=O)O)Cl

InChI

InChI=1S/C34H30ClN5O5/c1-21-24(6-5-7-26(21)30-17-38-28-8-3-4-9-29(28)40-30)19-45-32-12-31(44-18-23-10-22(13-36)14-37-15-23)25(11-27(32)35)16-39-34(2,20-41)33(42)43/h3-12,14-15,17,39,41H,16,18-20H2,1-2H3,(H,42,43)/t34-/m1/s1

InChIKey

KJGBSKXWCFJEDI-UUWRZZSWSA-N

Compound name

(2R)-2-[[5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic 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]+	624.20082	252.5
[M+Na]+	646.18276	259.1
[M-H]-	622.18626	255.1
[M+NH4]+	641.22736	248.4
[M+K]+	662.15670	249.4
[M+H-H2O]+	606.19080	232.2
[M+HCOO]-	668.19174	256.0
[M+CH3COO]-	682.20739	266.2
[M+Na-2H]-	644.16821	251.8
[M]+	623.19299	251.4
[M]-	623.19409	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.20082

252.5

[M+Na]+

646.18276

259.1

[M-H]-

622.18626

255.1

[M+NH4]+

641.22736

248.4

[M+K]+

662.15670

249.4

[M+H-H2O]+

606.19080

232.2

[M+HCOO]-

668.19174

256.0

[M+CH3COO]-

682.20739

266.2

[M+Na-2H]-

644.16821

251.8

[M]+

623.19299

251.4

[M]-

623.19409

251.5

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

Chembl4785255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe