PubChemLite - 2-s-glutathionyl caftaric acid (C23H27N3O15S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O

InChI

InChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2,4,6,10-11,17-18,27,32-33H,3,5,7-8,24H2,(H,25,34)(H,26,28)(H,29,30)(H,35,36)(H,37,38)(H,39,40)/b6-2+

InChIKey

FRUUTAANUZUTPG-QHHAFSJGSA-N

Compound name

2-[(E)-3-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-hydroxybutanedioic 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]+	618.12358	222.7
[M+Na]+	640.10552	222.4
[M-H]-	616.10902	225.5
[M+NH4]+	635.15012	224.9
[M+K]+	656.07946	217.0
[M+H-H2O]+	600.11356	205.3
[M+HCOO]-	662.11450	226.7
[M+CH3COO]-	676.13015	259.3
[M+Na-2H]-	638.09097	252.7
[M]+	617.11575	249.5
[M]-	617.11685	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.12358

222.7

[M+Na]+

640.10552

222.4

[M-H]-

616.10902

225.5

[M+NH4]+

635.15012

224.9

[M+K]+

656.07946

217.0

[M+H-H2O]+

600.11356

205.3

[M+HCOO]-

662.11450

226.7

[M+CH3COO]-

676.13015

259.3

[M+Na-2H]-

638.09097

252.7

[M]+

617.11575

249.5

[M]-

617.11685

249.5

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

2-s-glutathionyl caftaric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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