PubChemLite - N-[3-[cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]phenyl]benzeneethanethioamide (C29H31NO3S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=S)CC5=CC=CC=C5)O

InChI

InChI=1S/C29H31NO3S/c31-28-23-13-6-1-2-7-14-24(23)33-29(32)27(28)26(20-15-16-20)21-11-8-12-22(18-21)30-25(34)17-19-9-4-3-5-10-19/h3-5,8-12,18,20,26,31H,1-2,6-7,13-17H2,(H,30,34)

InChIKey

MHUBWLKQSSBBER-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanethioamide

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]+	474.20973	167.7
[M+Na]+	496.19167	171.3
[M-H]-	472.19517	172.9
[M+NH4]+	491.23627	169.1
[M+K]+	512.16561	169.9
[M+H-H2O]+	456.19971	163.1
[M+HCOO]-	518.20065	172.9
[M+CH3COO]-	532.21630	170.6
[M+Na-2H]-	494.17712	166.3
[M]+	473.20190	168.1
[M]-	473.20300	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.20973

167.7

[M+Na]+

496.19167

171.3

[M-H]-

472.19517

172.9

[M+NH4]+

491.23627

169.1

[M+K]+

512.16561

169.9

[M+H-H2O]+

456.19971

163.1

[M+HCOO]-

518.20065

172.9

[M+CH3COO]-

532.21630

170.6

[M+Na-2H]-

494.17712

166.3

[M]+

473.20190

168.1

[M]-

473.20300

168.1

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

N-[3-[cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]phenyl]benzeneethanethioamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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