Thiopyrano(2,3-c)pyrrole, octahydro-4,4-diphenyl-6-(phenylacetyl)-, 1,1-dioxide, cis-(+-)- (C27H27NO3S)

Structural Information

Molecular Formula

SMILES

C1CC([C@H]2CN(C[C@H]2C1(C3=CC=CC=C3)C4=CC=CC=C4)SC(=O)C5=CC=CC=C5)(O)O

InChI

InChI=1S/C27H27NO3S/c29-25(20-10-4-1-5-11-20)32-28-18-23-24(19-28)27(30,31)17-16-26(23,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,30-31H,16-19H2/t23-,24+/m1/s1

InChIKey

YYPJTTMSEOGXIS-RPWUZVMVSA-N

Compound name

S-[(3aR,7aR)-4,4-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl] benzenecarbothioate

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]+	446.178446	207.8
[M+Na]+	468.160388	212.6
[M-H]-	444.163894	216.2
[M+NH4]+	463.204993	220.3
[M+K]+	484.134328	205.6
[M+H-H2O]+	428.168430	198.2
[M+HCOO]-	490.169371	216.1
[M+CH3COO]-	504.185021	214.6
[M+Na-2H]-	466.145836	206.9
[M]+	445.17062142	204.4
[M]-	445.17171858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.178446

207.8

[M+Na]+

468.160388

212.6

[M-H]-

444.163894

216.2

[M+NH4]+

463.204993

220.3

[M+K]+

484.134328

205.6

[M+H-H2O]+

428.168430

198.2

[M+HCOO]-

490.169371

216.1

[M+CH3COO]-

504.185021

214.6

[M+Na-2H]-

466.145836

206.9

[M]+

445.17062142

204.4

[M]-

445.17171858

204.4

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

Thiopyrano(2,3-c)pyrrole, octahydro-4,4-diphenyl-6-(phenylacetyl)-, 1,1-dioxide, cis-(+-)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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