PubChemLite - Arry-502 (C26H23Cl2NO6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)Cl)CCNC(=O)C2=CC=C(C=C2)OC3=C(C=C4[C@H](CCOC4=C3)C(=O)O)Cl

InChI

InChI=1S/C26H23Cl2NO6/c1-33-22-12-17(27)5-2-15(22)8-10-29-25(30)16-3-6-18(7-4-16)35-24-14-23-20(13-21(24)28)19(26(31)32)9-11-34-23/h2-7,12-14,19H,8-11H2,1H3,(H,29,30)(H,31,32)/t19-/m0/s1

InChIKey

QIDYUNXQPQEJEC-IBGZPJMESA-N

Compound name

(4S)-6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-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]+	516.09758	217.6
[M+Na]+	538.07952	223.9
[M-H]-	514.08302	226.5
[M+NH4]+	533.12412	223.7
[M+K]+	554.05346	219.7
[M+H-H2O]+	498.08756	208.8
[M+HCOO]-	560.08850	224.6
[M+CH3COO]-	574.10415	242.1
[M+Na-2H]-	536.06497	216.7
[M]+	515.08975	224.8
[M]-	515.09085	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.09758

217.6

[M+Na]+

538.07952

223.9

[M-H]-

514.08302

226.5

[M+NH4]+

533.12412

223.7

[M+K]+

554.05346

219.7

[M+H-H2O]+

498.08756

208.8

[M+HCOO]-

560.08850

224.6

[M+CH3COO]-

574.10415

242.1

[M+Na-2H]-

536.06497

216.7

[M]+

515.08975

224.8

[M]-

515.09085

224.8

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

Arry-502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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