PubChemLite - Schembl7400336 (C28H32N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C#N)O)CCC

InChI

InChI=1S/C28H32N2O5S/c1-3-14-28(15-4-2)17-24(31)26(27(32)35-28)25(20-10-11-20)21-6-5-7-22(16-21)30-36(33,34)23-12-8-19(18-29)9-13-23/h5-9,12-13,16,20,25,30-31H,3-4,10-11,14-15,17H2,1-2H3

InChIKey

KUGJJMUUYHMLEM-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]benzenesulfonamide

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]+	509.21048	218.7
[M+Na]+	531.19242	230.9
[M-H]-	507.19592	229.5
[M+NH4]+	526.23702	222.0
[M+K]+	547.16636	222.3
[M+H-H2O]+	491.20046	207.4
[M+HCOO]-	553.20140	228.8
[M+CH3COO]-	567.21705	247.8
[M+Na-2H]-	529.17787	219.5
[M]+	508.20265	220.8
[M]-	508.20375	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.21048

218.7

[M+Na]+

531.19242

230.9

[M-H]-

507.19592

229.5

[M+NH4]+

526.23702

222.0

[M+K]+

547.16636

222.3

[M+H-H2O]+

491.20046

207.4

[M+HCOO]-

553.20140

228.8

[M+CH3COO]-

567.21705

247.8

[M+Na-2H]-

529.17787

219.5

[M]+

508.20265

220.8

[M]-

508.20375

220.8

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

Schembl7400336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe