PubChemLite - 1,3,8-triazaspiro(4,5)decane-3-carboxamide, n,n-dimethyl-8-(3-(2-(2-thienyl)-1,3-dioxolan-2-yl)propyl)-4-oxo-1-phenyl-, fumarate, hemihydrate (C26H34N4O4S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)N1CN(C2(C1=O)CCN(CC2)CCCC3(OCCO3)C4=CC=CS4)C5=CC=CC=C5

InChI

InChI=1S/C26H34N4O4S/c1-27(2)24(32)29-20-30(21-8-4-3-5-9-21)25(23(29)31)12-15-28(16-13-25)14-7-11-26(33-17-18-34-26)22-10-6-19-35-22/h3-6,8-10,19H,7,11-18,20H2,1-2H3

InChIKey

FDIJADMFRPQACL-UHFFFAOYSA-N

Compound name

N,N-dimethyl-4-oxo-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decane-3-carboxamide

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]+	499.23735	214.9
[M+Na]+	521.21929	218.3
[M-H]-	497.22279	227.8
[M+NH4]+	516.26389	224.9
[M+K]+	537.19323	218.1
[M+H-H2O]+	481.22733	207.5
[M+HCOO]-	543.22827	223.8
[M+CH3COO]-	557.24392	222.2
[M+Na-2H]-	519.20474	208.0
[M]+	498.22952	215.7
[M]-	498.23062	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23735

214.9

[M+Na]+

521.21929

218.3

[M-H]-

497.22279

227.8

[M+NH4]+

516.26389

224.9

[M+K]+

537.19323

218.1

[M+H-H2O]+

481.22733

207.5

[M+HCOO]-

543.22827

223.8

[M+CH3COO]-

557.24392

222.2

[M+Na-2H]-

519.20474

208.0

[M]+

498.22952

215.7

[M]-

498.23062

215.7

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

1,3,8-triazaspiro(4,5)decane-3-carboxamide, n,n-dimethyl-8-(3-(2-(2-thienyl)-1,3-dioxolan-2-yl)propyl)-4-oxo-1-phenyl-, fumarate, hemihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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