3-cis-hydroxyglipizide (C21H27N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]3CCC[C@H](C3)O

InChI

InChI=1S/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-10-9-15-5-7-18(8-6-15)32(30,31)26-21(29)25-16-3-2-4-17(27)11-16/h5-8,12-13,16-17,27H,2-4,9-11H2,1H3,(H,22,28)(H2,25,26,29)/t16-,17+/m0/s1

InChIKey

GZLIUWBDTXQVBY-DLBZAZTESA-N

Compound name

N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-5-methylpyrazine-2-carboxamide

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]+	462.180556	203.8
[M+Na]+	484.162498	205.1
[M-H]-	460.166004	208.1
[M+NH4]+	479.207103	207.3
[M+K]+	500.136438	200.3
[M+H-H2O]+	444.170540	193.4
[M+HCOO]-	506.171481	214.8
[M+CH3COO]-	520.187131	234.1
[M+Na-2H]-	482.147946	205.8
[M]+	461.17273142	201.2
[M]-	461.17382858	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.180556

203.8

[M+Na]+

484.162498

205.1

[M-H]-

460.166004

208.1

[M+NH4]+

479.207103

207.3

[M+K]+

500.136438

200.3

[M+H-H2O]+

444.170540

193.4

[M+HCOO]-

506.171481

214.8

[M+CH3COO]-

520.187131

234.1

[M+Na-2H]-

482.147946

205.8

[M]+

461.17273142

201.2

[M]-

461.17382858

201.2

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

3-cis-hydroxyglipizide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe