PubChemLite - 100549-95-9 (C34H28N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)N(C(=O)C4(C5=CC=CC=C5)C6=CC=CC=C6)CC(=O)O

InChI

InChI=1S/C34H28N4O5/c1-22-30(32(42)38(36(22)2)26-16-10-5-11-17-26)35-31(41)23-18-19-28-27(20-23)34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)33(43)37(28)21-29(39)40/h3-20H,21H2,1-2H3,(H,35,41)(H,39,40)

InChIKey

DKVQEGQLWLVCEJ-UHFFFAOYSA-N

Compound name

2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-oxo-3,3-diphenylindol-1-yl]acetic 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]+	573.21328	236.0
[M+Na]+	595.19522	242.5
[M-H]-	571.19872	249.2
[M+NH4]+	590.23982	239.9
[M+K]+	611.16916	235.9
[M+H-H2O]+	555.20326	223.6
[M+HCOO]-	617.20420	251.5
[M+CH3COO]-	631.21985	242.2
[M+Na-2H]-	593.18067	231.1
[M]+	572.20545	238.1
[M]-	572.20655	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.21328

236.0

[M+Na]+

595.19522

242.5

[M-H]-

571.19872

249.2

[M+NH4]+

590.23982

239.9

[M+K]+

611.16916

235.9

[M+H-H2O]+

555.20326

223.6

[M+HCOO]-

617.20420

251.5

[M+CH3COO]-

631.21985

242.2

[M+Na-2H]-

593.18067

231.1

[M]+

572.20545

238.1

[M]-

572.20655

238.1

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

100549-95-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe