PubChemLite - Schembl7406538 (C30H35N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CCC4CC4)CCC5CC5)O

InChI

InChI=1S/C30H35N3O5S/c1-2-25(23-4-3-5-24(16-23)33-39(36,37)27-11-10-22(18-31)19-32-27)28-26(34)17-30(38-29(28)35,14-12-20-6-7-20)15-13-21-8-9-21/h3-5,10-11,16,19-21,25,33-34H,2,6-9,12-15,17H2,1H3

InChIKey

HTPISUBBGCZOAD-UHFFFAOYSA-N

Compound name

N-[3-[1-[2,2-bis(2-cyclopropylethyl)-4-hydroxy-6-oxo-3H-pyran-5-yl]propyl]phenyl]-5-cyanopyridine-2-sulfonamide

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]+	550.23702	217.3
[M+Na]+	572.21896	230.0
[M-H]-	548.22246	228.5
[M+NH4]+	567.26356	215.0
[M+K]+	588.19290	221.1
[M+H-H2O]+	532.22700	209.9
[M+HCOO]-	594.22794	226.1
[M+CH3COO]-	608.24359	253.8
[M+Na-2H]-	570.20441	218.0
[M]+	549.22919	221.8
[M]-	549.23029	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.23702

217.3

[M+Na]+

572.21896

230.0

[M-H]-

548.22246

228.5

[M+NH4]+

567.26356

215.0

[M+K]+

588.19290

221.1

[M+H-H2O]+

532.22700

209.9

[M+HCOO]-

594.22794

226.1

[M+CH3COO]-

608.24359

253.8

[M+Na-2H]-

570.20441

218.0

[M]+

549.22919

221.8

[M]-

549.23029

221.8

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

Schembl7406538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe