PubChemLite - 146772-47-6 (C28H29NO3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1CC(=O)N2CC3C(C2)S(=O)CCC3(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H29NO3S/c1-32-25-15-9-8-10-21(25)18-27(30)29-19-24-26(20-29)33(31)17-16-28(24,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24,26H,16-20H2,1H3

InChIKey

BSCINZPACYGJKL-UHFFFAOYSA-N

Compound name

2-(2-methoxyphenyl)-1-(1-oxo-4,4-diphenyl-2,3,4a,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl)ethanone

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]+	460.19411	213.0
[M+Na]+	482.17605	218.1
[M-H]-	458.17955	224.0
[M+NH4]+	477.22065	224.4
[M+K]+	498.14999	211.6
[M+H-H2O]+	442.18409	202.5
[M+HCOO]-	504.18503	223.9
[M+CH3COO]-	518.20068	220.5
[M+Na-2H]-	480.16150	209.9
[M]+	459.18628	212.4
[M]-	459.18738	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19411

213.0

[M+Na]+

482.17605

218.1

[M-H]-

458.17955

224.0

[M+NH4]+

477.22065

224.4

[M+K]+

498.14999

211.6

[M+H-H2O]+

442.18409

202.5

[M+HCOO]-

504.18503

223.9

[M+CH3COO]-

518.20068

220.5

[M+Na-2H]-

480.16150

209.9

[M]+

459.18628

212.4

[M]-

459.18738

212.4

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

146772-47-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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