PubChemLite - Nsc135371 (C30H31NO2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2C(S(=O)(=O)C2C3=CC=CC=C3)C4CC5C6=CC=CC=C6C4C7=CC=CC=C57

InChI

InChI=1S/C30H31NO2S/c32-34(33)29(20-11-3-1-4-12-20)28(31-17-9-2-10-18-31)30(34)26-19-25-21-13-5-7-15-23(21)27(26)24-16-8-6-14-22(24)25/h1,3-8,11-16,25-30H,2,9-10,17-19H2

InChIKey

RRIBTWMCISRUHX-UHFFFAOYSA-N

Compound name

2-phenyl-3-piperidin-1-yl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)thietane 1,1-dioxide

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]+	470.21483	206.6
[M+Na]+	492.19677	208.1
[M-H]-	468.20027	213.1
[M+NH4]+	487.24137	212.7
[M+K]+	508.17071	204.8
[M+H-H2O]+	452.20481	187.5
[M+HCOO]-	514.20575	207.1
[M+CH3COO]-	528.22140	210.9
[M+Na-2H]-	490.18222	208.9
[M]+	469.20700	213.0
[M]-	469.20810	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21483

206.6

[M+Na]+

492.19677

208.1

[M-H]-

468.20027

213.1

[M+NH4]+

487.24137

212.7

[M+K]+

508.17071

204.8

[M+H-H2O]+

452.20481

187.5

[M+HCOO]-

514.20575

207.1

[M+CH3COO]-

528.22140

210.9

[M+Na-2H]-

490.18222

208.9

[M]+

469.20700

213.0

[M]-

469.20810

213.0

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

Nsc135371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe