PubChemLite - N-[3-(dimethylamino)propyl]-n-[(heptadecafluorooctyl)sulfonyl]-beta-alanine (C16H17F17N2O4S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN(CCC(=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/C16H17F17N2O4S/c1-34(2)5-3-6-35(7-4-8(36)37)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3-7H2,1-2H3,(H,36,37)

InChIKey

ZKEIYWCCEFPJMU-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic 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]+	657.07108	203.1
[M+Na]+	679.05302	209.3
[M-H]-	655.05652	216.7
[M+NH4]+	674.09762	218.3
[M+K]+	695.02696	219.8
[M+H-H2O]+	639.06106	191.7
[M+HCOO]-	701.06200	214.8
[M+CH3COO]-	715.07765	264.1
[M+Na-2H]-	677.03847	200.4
[M]+	656.06325	202.0
[M]-	656.06435	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.07108

203.1

[M+Na]+

679.05302

209.3

[M-H]-

655.05652

216.7

[M+NH4]+

674.09762

218.3

[M+K]+

695.02696

219.8

[M+H-H2O]+

639.06106

191.7

[M+HCOO]-

701.06200

214.8

[M+CH3COO]-

715.07765

264.1

[M+Na-2H]-

677.03847

200.4

[M]+

656.06325

202.0

[M]-

656.06435

202.0

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

N-[3-(dimethylamino)propyl]-n-[(heptadecafluorooctyl)sulfonyl]-beta-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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