PubChemLite - 3-{[4-(dimethylamino)-1-hydroxy-2-butanyl][(undecafluoropentyl)sulfonyl]amino}-1-propanesulfonic acid (C14H21F11N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H21F11N2O6S2/c1-26(2)6-4-9(8-28)27(5-3-7-34(29,30)31)35(32,33)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h9,28H,3-8H2,1-2H3,(H,29,30,31)

InChIKey

IXSGTMGWSALGCD-UHFFFAOYSA-N

Compound name

3-[[4-(dimethylamino)-1-hydroxybutan-2-yl]-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)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]+	587.07378	194.1
[M+Na]+	609.05572	198.5
[M-H]-	585.05922	203.3
[M+NH4]+	604.10032	206.0
[M+K]+	625.02966	205.2
[M+H-H2O]+	569.06376	184.1
[M+HCOO]-	631.06470	204.3
[M+CH3COO]-	645.08035	249.5
[M+Na-2H]-	607.04117	188.8
[M]+	586.06595	195.1
[M]-	586.06705	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.07378

194.1

[M+Na]+

609.05572

198.5

[M-H]-

585.05922

203.3

[M+NH4]+

604.10032

206.0

[M+K]+

625.02966

205.2

[M+H-H2O]+

569.06376

184.1

[M+HCOO]-

631.06470

204.3

[M+CH3COO]-

645.08035

249.5

[M+Na-2H]-

607.04117

188.8

[M]+

586.06595

195.1

[M]-

586.06705

195.1

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

3-{[4-(dimethylamino)-1-hydroxy-2-butanyl][(undecafluoropentyl)sulfonyl]amino}-1-propanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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