PubChemLite - Am-sa-pfsm n=6 (C15H21F13N2O6S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H21F13N2O6S2/c1-29(2)6-4-9(8-31)30(5-3-7-37(32,33)34)38(35,36)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h9,31H,3-8H2,1-2H3,(H,32,33,34)

InChIKey

NPCGTGMONUSERM-UHFFFAOYSA-N

Compound name

3-[[4-(dimethylamino)-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic 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]+	637.07063	199.8
[M+Na]+	659.05257	203.6
[M-H]-	635.05607	210.5
[M+NH4]+	654.09717	212.8
[M+K]+	675.02651	212.4
[M+H-H2O]+	619.06061	188.6
[M+HCOO]-	681.06155	209.8
[M+CH3COO]-	695.07720	256.6
[M+Na-2H]-	657.03802	194.8
[M]+	636.06280	201.0
[M]-	636.06390	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.07063

199.8

[M+Na]+

659.05257

203.6

[M-H]-

635.05607

210.5

[M+NH4]+

654.09717

212.8

[M+K]+

675.02651

212.4

[M+H-H2O]+

619.06061

188.6

[M+HCOO]-

681.06155

209.8

[M+CH3COO]-

695.07720

256.6

[M+Na-2H]-

657.03802

194.8

[M]+

636.06280

201.0

[M]-

636.06390

201.0

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

Am-sa-pfsm n=6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe