PubChemLite - 245075-84-7 (C35H34Cl2N4O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)OC1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC(C)(C)C(=O)O)Cl)Cl

InChI

InChI=1S/C35H34Cl2N4O8/c1-34(2,30(42)43)48-24-11-7-22(8-12-24)38-32(46)40-28-15-5-20(18-26(28)36)17-21-6-16-29(27(37)19-21)41-33(47)39-23-9-13-25(14-10-23)49-35(3,4)31(44)45/h5-16,18-19H,17H2,1-4H3,(H,42,43)(H,44,45)(H2,38,40,46)(H2,39,41,47)

InChIKey

WJDMCXSGUCNRPZ-UHFFFAOYSA-N

Compound name

2-[4-[[4-[[4-[[4-(2-carboxypropan-2-yloxy)phenyl]carbamoylamino]-3-chlorophenyl]methyl]-2-chlorophenyl]carbamoylamino]phenoxy]-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]+	709.18263	263.2
[M+Na]+	731.16457	271.7
[M+NH4]+	726.20917	263.6
[M+K]+	747.13851	267.8
[M-H]-	707.16807	267.6
[M+Na-2H]-	729.15002	268.7
[M]+	708.17480	265.8
[M]-	708.17590	265.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.18263

263.2

[M+Na]+

731.16457

271.7

[M+NH4]+

726.20917

263.6

[M+K]+

747.13851

267.8

[M-H]-

707.16807

267.6

[M+Na-2H]-

729.15002

268.7

[M]+

708.17480

265.8

[M]-

708.17590

265.8

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

245075-84-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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