PubChemLite - Schembl17161488 (C35H34N2O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CNC(CO)C(=O)O

InChI

InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)

InChIKey

UWNXGZKSIKQKAH-UHFFFAOYSA-N

Compound name

2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic 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]+	595.24388	250.3
[M+Na]+	617.22582	262.9
[M+NH4]+	612.27042	251.0
[M+K]+	633.19976	252.1
[M-H]-	593.22932	251.7
[M+Na-2H]-	615.21127	252.0
[M]+	594.23605	251.7
[M]-	594.23715	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.24388

250.3

[M+Na]+

617.22582

262.9

[M+NH4]+

612.27042

251.0

[M+K]+

633.19976

252.1

[M-H]-

593.22932

251.7

[M+Na-2H]-

615.21127

252.0

[M]+

594.23605

251.7

[M]-

594.23715

251.7

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

Schembl17161488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe