PubChemLite - 146862-52-4 (C28H29NO3S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)C2CN(CC2C1(CC3=CC=CC=C3)CC4=CC=CC=C4)C(=O)C5=CC(=CC=C5)O

InChI

InChI=1S/C28H29NO3S/c30-24-13-7-12-23(16-24)27(31)29-19-25-26(20-29)33(32)15-14-28(25,17-21-8-3-1-4-9-21)18-22-10-5-2-6-11-22/h1-13,16,25-26,30H,14-15,17-20H2

InChIKey

PKRRBSVSBHTXKN-UHFFFAOYSA-N

Compound name

(4,4-dibenzyl-1-oxo-2,3,4a,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl)-(3-hydroxyphenyl)methanone

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	212.2
[M+Na]+	482.17605	216.9
[M-H]-	458.17955	221.9
[M+NH4]+	477.22065	222.9
[M+K]+	498.14999	209.6
[M+H-H2O]+	442.18409	202.2
[M+HCOO]-	504.18503	221.6
[M+CH3COO]-	518.20068	219.1
[M+Na-2H]-	480.16150	209.0
[M]+	459.18628	209.9
[M]-	459.18738	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19411

212.2

[M+Na]+

482.17605

216.9

[M-H]-

458.17955

221.9

[M+NH4]+

477.22065

222.9

[M+K]+

498.14999

209.6

[M+H-H2O]+

442.18409

202.2

[M+HCOO]-

504.18503

221.6

[M+CH3COO]-

518.20068

219.1

[M+Na-2H]-

480.16150

209.0

[M]+

459.18628

209.9

[M]-

459.18738

209.9

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

146862-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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