PubChemLite - Hec96719 (C29H22Cl2N2O5)

Structural Information

Molecular Formula

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=NC5=C(C=C4)OC6=C(CC57CC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C29H22Cl2N2O5/c30-19-2-1-3-20(31)24(19)25-18(26(38-33-25)15-4-5-15)14-36-23-9-8-21-27(32-23)29(10-11-29)13-17-7-6-16(28(34)35)12-22(17)37-21/h1-3,6-9,12,15H,4-5,10-11,13-14H2,(H,34,35)

InChIKey

JZJOXLSYULKNLW-UHFFFAOYSA-N

Compound name

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic 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]+	549.09788	201.1
[M+Na]+	571.07982	217.2
[M+NH4]+	566.12442	209.2
[M+K]+	587.05376	213.0
[M-H]-	547.08332	219.1
[M+Na-2H]-	569.06527	211.5
[M]+	548.09005	211.2
[M]-	548.09115	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.09788

201.1

[M+Na]+

571.07982

217.2

[M+NH4]+

566.12442

209.2

[M+K]+

587.05376

213.0

[M-H]-

547.08332

219.1

[M+Na-2H]-

569.06527

211.5

[M]+

548.09005

211.2

[M]-

548.09115

211.2

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

Hec96719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe