PubChemLite - Schembl14078382 (C33H40N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC2CCCC2)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C33H40N4O6/c1-22-15-16-30(43-21-24-11-5-6-12-24)26(17-22)35-32(39)28-18-27(33(40)41)36-37(28)19-31(38)34-25-13-7-8-14-29(25)42-20-23-9-3-2-4-10-23/h2-4,9-10,15-18,24-25,29H,5-8,11-14,19-21H2,1H3,(H,34,38)(H,35,39)(H,40,41)/t25-,29-/m0/s1

InChIKey

BKLHOVBQXCICRZ-SVEHJYQDSA-N

Compound name

5-[[2-(cyclopentylmethoxy)-5-methylphenyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]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]+	589.30208	234.6
[M+Na]+	611.28402	231.2
[M-H]-	587.28752	244.9
[M+NH4]+	606.32862	235.0
[M+K]+	627.25796	227.8
[M+H-H2O]+	571.29206	222.6
[M+HCOO]-	633.29300	247.1
[M+CH3COO]-	647.30865	258.7
[M+Na-2H]-	609.26947	225.9
[M]+	588.29425	231.0
[M]-	588.29535	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.30208

234.6

[M+Na]+

611.28402

231.2

[M-H]-

587.28752

244.9

[M+NH4]+

606.32862

235.0

[M+K]+

627.25796

227.8

[M+H-H2O]+

571.29206

222.6

[M+HCOO]-

633.29300

247.1

[M+CH3COO]-

647.30865

258.7

[M+Na-2H]-

609.26947

225.9

[M]+

588.29425

231.0

[M]-

588.29535

231.0

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

Schembl14078382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe