Nsc 186305 (C28H29NO5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SCC4=CC=CC=C4)OC)OC)OC

InChI

InChI=1S/C28H29NO5S/c1-17(30)29-22-12-10-19-14-24(32-2)27(33-3)28(34-4)26(19)20-11-13-25(23(31)15-21(20)22)35-16-18-8-6-5-7-9-18/h5-9,11,13-15,22H,10,12,16H2,1-4H3,(H,29,30)

InChIKey

GBYSTLGOMHZCPZ-UHFFFAOYSA-N

Compound name

N-(10-benzylsulfanyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

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]+	492.183916	223.1
[M+Na]+	514.165858	228.8
[M-H]-	490.169364	232.9
[M+NH4]+	509.210463	231.6
[M+K]+	530.139798	231.8
[M+H-H2O]+	474.173900	219.0
[M+HCOO]-	536.174841	235.0
[M+CH3COO]-	550.190491	243.0
[M+Na-2H]-	512.151306	220.9
[M]+	491.17609142	225.5
[M]-	491.17718858	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.183916

223.1

[M+Na]+

514.165858

228.8

[M-H]-

490.169364

232.9

[M+NH4]+

509.210463

231.6

[M+K]+

530.139798

231.8

[M+H-H2O]+

474.173900

219.0

[M+HCOO]-

536.174841

235.0

[M+CH3COO]-

550.190491

243.0

[M+Na-2H]-

512.151306

220.9

[M]+

491.17609142

225.5

[M]-

491.17718858

225.5

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

Nsc 186305

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe