PubChemLite - Trazpiroben (C31H39N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CN(C(=O)C23CCN(CC3)CCCC(=O)C4=CC=CC=C4)CC5=CC(=CC=C5)C(=O)O

InChI

InChI=1S/C31H39N3O4/c35-28(25-10-3-1-4-11-25)15-8-18-32-19-16-31(17-20-32)30(38)33(23-34(31)27-13-5-2-6-14-27)22-24-9-7-12-26(21-24)29(36)37/h1,3-4,7,9-12,21,27H,2,5-6,8,13-20,22-23H2,(H,36,37)

InChIKey

BDXJYAAYLZTLEK-UHFFFAOYSA-N

Compound name

3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic 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]+	518.30135	228.8
[M+Na]+	540.28329	227.4
[M-H]-	516.28679	235.1
[M+NH4]+	535.32789	231.7
[M+K]+	556.25723	220.9
[M+H-H2O]+	500.29133	214.9
[M+HCOO]-	562.29227	233.8
[M+CH3COO]-	576.30792	231.2
[M+Na-2H]-	538.26874	220.5
[M]+	517.29352	219.3
[M]-	517.29462	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.30135

228.8

[M+Na]+

540.28329

227.4

[M-H]-

516.28679

235.1

[M+NH4]+

535.32789

231.7

[M+K]+

556.25723

220.9

[M+H-H2O]+

500.29133

214.9

[M+HCOO]-

562.29227

233.8

[M+CH3COO]-

576.30792

231.2

[M+Na-2H]-

538.26874

220.5

[M]+

517.29352

219.3

[M]-

517.29462

219.3

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

Trazpiroben

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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