PubChemLite - 1-hydroxy-2-s-glutathionyl-3-para-nitrophenoxy-propane (C19H26N4O10S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1

InChIKey

YWXHXYSGHBAIBL-KKUMJFAQSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-1-hydroxy-3-(4-nitrophenoxy)propan-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]+	503.14424	217.6
[M+Na]+	525.12618	225.4
[M-H]-	501.12968	224.6
[M+NH4]+	520.17078	222.3
[M+K]+	541.10012	218.0
[M+H-H2O]+	485.13422	209.1
[M+HCOO]-	547.13516	210.4
[M+CH3COO]-	561.15081	232.6
[M+Na-2H]-	523.11163	207.0
[M]+	502.13641	204.7
[M]-	502.13751	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14424

217.6

[M+Na]+

525.12618

225.4

[M-H]-

501.12968

224.6

[M+NH4]+

520.17078

222.3

[M+K]+

541.10012

218.0

[M+H-H2O]+

485.13422

209.1

[M+HCOO]-

547.13516

210.4

[M+CH3COO]-

561.15081

232.6

[M+Na-2H]-

523.11163

207.0

[M]+

502.13641

204.7

[M]-

502.13751

204.7

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

1-hydroxy-2-s-glutathionyl-3-para-nitrophenoxy-propane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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