PubChemLite - (z)-8:2 fluorotelomer unsaturated carboxylic acid glutathione conjugate (C20H18F15N3O8S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CS/C(=C\C(=O)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/C20H18F15N3O8S/c21-14(22,15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35)8(3-10(40)41)47-5-7(12(44)37-4-11(42)43)38-9(39)2-1-6(36)13(45)46/h3,6-7H,1-2,4-5,36H2,(H,37,44)(H,38,39)(H,40,41)(H,42,43)(H,45,46)/b8-3-

InChIKey

ZOYZDBBMBCZXPK-BAQGIRSFSA-N

Compound name

(Z)-3-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-2-enoic 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]+	746.06478	209.2
[M+Na]+	768.04672	214.2
[M-H]-	744.05022	227.6
[M+NH4]+	763.09132	222.3
[M+K]+	784.02066	223.6
[M+H-H2O]+	728.05476	197.4
[M+HCOO]-	790.05570	201.8
[M+CH3COO]-	804.07135	271.9
[M+Na-2H]-	766.03217	203.8
[M]+	745.05695	201.0
[M]-	745.05805	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.06478

209.2

[M+Na]+

768.04672

214.2

[M-H]-

744.05022

227.6

[M+NH4]+

763.09132

222.3

[M+K]+

784.02066

223.6

[M+H-H2O]+

728.05476

197.4

[M+HCOO]-

790.05570

201.8

[M+CH3COO]-

804.07135

271.9

[M+Na-2H]-

766.03217

203.8

[M]+

745.05695

201.0

[M]-

745.05805

201.0

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 carboxylic acid glutathione conjugate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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