(z)-8:2 fluorotelomer unsaturated aldehyde glutathione conjugate (C20H18F15N3O7S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CS/C(=C\C=O)/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N

InChI

InChI=1S/C20H18F15N3O7S/c21-14(22,15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35)9(3-4-39)46-6-8(12(43)37-5-11(41)42)38-10(40)2-1-7(36)13(44)45/h3-4,7-8H,1-2,5-6,36H2,(H,37,43)(H,38,40)(H,41,42)(H,44,45)/b9-3-

InChIKey

OQCMXQJHGOIKKP-OQFOIZHKSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-oxodec-2-en-3-yl]sulfanylpropan-2-yl]amino]-5-oxopentanoic 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]+	730.069876	208.3
[M+Na]+	752.051818	214.4
[M-H]-	728.055324	225.8
[M+NH4]+	747.096423	221.6
[M+K]+	768.025758	223.2
[M+H-H2O]+	712.059860	197.0
[M+HCOO]-	774.060801	204.6
[M+CH3COO]-	788.076451	271.2
[M+Na-2H]-	750.037266	203.3
[M]+	729.06205142	200.3
[M]-	729.06314858	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.069876

208.3

[M+Na]+

752.051818

214.4

[M-H]-

728.055324

225.8

[M+NH4]+

747.096423

221.6

[M+K]+

768.025758

223.2

[M+H-H2O]+

712.059860

197.0

[M+HCOO]-

774.060801

204.6

[M+CH3COO]-

788.076451

271.2

[M+Na-2H]-

750.037266

203.3

[M]+

729.06205142

200.3

[M]-

729.06314858

200.3

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

(z)-8:2 fluorotelomer unsaturated aldehyde glutathione conjugate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe