PubChemLite - 102395-43-7 (C26H33N3O3S)

Structural Information

Molecular Formula

SMILES

C=CCN1CN(C2(C1=O)CCN(CC2)CCCC3(OCCO3)C4=CC=CS4)C5=CC=CC=C5

InChI

InChI=1S/C26H33N3O3S/c1-2-14-28-21-29(22-8-4-3-5-9-22)25(24(28)30)12-16-27(17-13-25)15-7-11-26(31-18-19-32-26)23-10-6-20-33-23/h2-6,8-10,20H,1,7,11-19,21H2

InChIKey

PHYXODAORORAPT-UHFFFAOYSA-N

Compound name

1-phenyl-3-prop-2-enyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one

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]+	468.23155	209.7
[M+Na]+	490.21349	214.7
[M-H]-	466.21699	221.2
[M+NH4]+	485.25809	220.8
[M+K]+	506.18743	211.8
[M+H-H2O]+	450.22153	201.8
[M+HCOO]-	512.22247	218.1
[M+CH3COO]-	526.23812	217.3
[M+Na-2H]-	488.19894	202.3
[M]+	467.22372	209.1
[M]-	467.22482	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.23155

209.7

[M+Na]+

490.21349

214.7

[M-H]-

466.21699

221.2

[M+NH4]+

485.25809

220.8

[M+K]+

506.18743

211.8

[M+H-H2O]+

450.22153

201.8

[M+HCOO]-

512.22247

218.1

[M+CH3COO]-

526.23812

217.3

[M+Na-2H]-

488.19894

202.3

[M]+

467.22372

209.1

[M]-

467.22482

209.1

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

102395-43-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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