PubChemLite - (1r)-hydroxy-(2r)-glutathionyl-1,2-dihydronaphthalene (C20H25N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2[C@H]([C@@H](C=CC2=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15+,18+/m0/s1

InChIKey

HBBDHJOSZGOTBV-OIPACUDHSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl]-1-oxopropan-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]+	452.14861	199.3
[M+Na]+	474.13055	197.4
[M-H]-	450.13405	196.6
[M+NH4]+	469.17515	204.7
[M+K]+	490.10449	195.5
[M+H-H2O]+	434.13859	191.5
[M+HCOO]-	496.13953	206.9
[M+CH3COO]-	510.15518	233.4
[M+Na-2H]-	472.11600	195.3
[M]+	451.14078	198.1
[M]-	451.14188	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.14861

199.3

[M+Na]+

474.13055

197.4

[M-H]-

450.13405

196.6

[M+NH4]+

469.17515

204.7

[M+K]+

490.10449

195.5

[M+H-H2O]+

434.13859

191.5

[M+HCOO]-

496.13953

206.9

[M+CH3COO]-

510.15518

233.4

[M+Na-2H]-

472.11600

195.3

[M]+

451.14078

198.1

[M]-

451.14188

198.1

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

(1r)-hydroxy-(2r)-glutathionyl-1,2-dihydronaphthalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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