PubChemLite - Dskcpkoslhymbc-uhfffaoysa-n (C22H20F17N3O6S)

Structural Information

Molecular Formula

SMILES

CCCN(CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H20F17N3O6S/c1-3-6-42(7-8-48-14(45)40-11-5-4-10(2)12(9-11)41-13(43)44)49(46,47)22(38,39)20(33,34)18(29,30)16(25,26)15(23,24)17(27,28)19(31,32)21(35,36)37/h4-5,9,41H,3,6-8H2,1-2H3,(H,40,45)(H,43,44)

InChIKey

DSKCPKOSLHYMBC-UHFFFAOYSA-N

Compound name

[5-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamic acid

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]+	778.08742	210.9
[M+Na]+	800.06936	217.9
[M-H]-	776.07286	227.7
[M+NH4]+	795.11396	225.4
[M+K]+	816.04330	226.4
[M+H-H2O]+	760.07740	198.9
[M+HCOO]-	822.07834	223.3
[M+CH3COO]-	836.09399	280.1
[M+Na-2H]-	798.05481	207.1
[M]+	777.07959	207.4
[M]-	777.08069	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.08742

210.9

[M+Na]+

800.06936

217.9

[M-H]-

776.07286

227.7

[M+NH4]+

795.11396

225.4

[M+K]+

816.04330

226.4

[M+H-H2O]+

760.07740

198.9

[M+HCOO]-

822.07834

223.3

[M+CH3COO]-

836.09399

280.1

[M+Na-2H]-

798.05481

207.1

[M]+

777.07959

207.4

[M]-

777.08069

207.4

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

Dskcpkoslhymbc-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe