PubChemLite - Schembl14078416 (C33H33ClN4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC2=CC=CC=C2NC(=O)CN3C(=CC(=N3)C(=O)O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)Cl

InChI

InChI=1S/C33H33ClN4O6/c1-21-17-23(15-16-24(21)34)44-30-14-8-6-12-26(30)35-31(39)19-38-28(18-27(37-38)33(41)42)32(40)36-25-11-5-7-13-29(25)43-20-22-9-3-2-4-10-22/h2-4,6,8-10,12,14-18,25,29H,5,7,11,13,19-20H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t25-,29-/m0/s1

InChIKey

UCOGJTFLJVXLSY-SVEHJYQDSA-N

Compound name

1-[2-[2-(4-chloro-3-methylphenoxy)anilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]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]+	617.21614	241.6
[M+Na]+	639.19808	242.1
[M-H]-	615.20158	252.4
[M+NH4]+	634.24268	240.3
[M+K]+	655.17202	237.1
[M+H-H2O]+	599.20612	228.6
[M+HCOO]-	661.20706	251.4
[M+CH3COO]-	675.22271	262.8
[M+Na-2H]-	637.18353	236.1
[M]+	616.20831	243.0
[M]-	616.20941	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.21614

241.6

[M+Na]+

639.19808

242.1

[M-H]-

615.20158

252.4

[M+NH4]+

634.24268

240.3

[M+K]+

655.17202

237.1

[M+H-H2O]+

599.20612

228.6

[M+HCOO]-

661.20706

251.4

[M+CH3COO]-

675.22271

262.8

[M+Na-2H]-

637.18353

236.1

[M]+

616.20831

243.0

[M]-

616.20941

243.0

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

Schembl14078416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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