PubChemLite - 1h-pyrazole-3-carboxylic acid, 1-[2-oxo-2-[[2-(phenylmethoxy)phenyl]amino]ethyl]-5-[[2-[(phenylsulfonyl)methyl]phenyl]methoxy]- (C33H29N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=CC=C2NC(=O)CN3C(=CC(=N3)C(=O)O)OCC4=CC=CC=C4CS(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C33H29N3O7S/c37-31(34-28-17-9-10-18-30(28)42-21-24-11-3-1-4-12-24)20-36-32(19-29(35-36)33(38)39)43-22-25-13-7-8-14-26(25)23-44(40,41)27-15-5-2-6-16-27/h1-19H,20-23H2,(H,34,37)(H,38,39)

InChIKey

DRFGOBYAZNZEJJ-UHFFFAOYSA-N

Compound name

5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-(2-phenylmethoxyanilino)ethyl]pyrazole-3-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]+	612.17988	241.9
[M+Na]+	634.16182	244.3
[M-H]-	610.16532	253.2
[M+NH4]+	629.20642	240.4
[M+K]+	650.13576	239.1
[M+H-H2O]+	594.16986	229.4
[M+HCOO]-	656.17080	254.4
[M+CH3COO]-	670.18645	255.3
[M+Na-2H]-	632.14727	241.3
[M]+	611.17205	246.8
[M]-	611.17315	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.17988

241.9

[M+Na]+

634.16182

244.3

[M-H]-

610.16532

253.2

[M+NH4]+

629.20642

240.4

[M+K]+

650.13576

239.1

[M+H-H2O]+

594.16986

229.4

[M+HCOO]-

656.17080

254.4

[M+CH3COO]-

670.18645

255.3

[M+Na-2H]-

632.14727

241.3

[M]+

611.17205

246.8

[M]-

611.17315

246.8

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

1h-pyrazole-3-carboxylic acid, 1-[2-oxo-2-[[2-(phenylmethoxy)phenyl]amino]ethyl]-5-[[2-[(phenylsulfonyl)methyl]phenyl]methoxy]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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