PubChemLite - Glutathionylspermidine (C17H34N6O5S)

Structural Information

Molecular Formula

SMILES

C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN

InChI

InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1

InChIKey

NEDQLXHBVHSKNV-STQMWFEESA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-1-oxo-3-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]+	435.23842	200.5
[M+Na]+	457.22036	195.9
[M-H]-	433.22386	221.9
[M+NH4]+	452.26496	214.1
[M+K]+	473.19430	194.9
[M+H-H2O]+	417.22840	190.1
[M+HCOO]-	479.22934	204.2
[M+CH3COO]-	493.24499	242.2
[M+Na-2H]-	455.20581	193.9
[M]+	434.23059	200.3
[M]-	434.23169	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.23842

200.5

[M+Na]+

457.22036

195.9

[M-H]-

433.22386

221.9

[M+NH4]+

452.26496

214.1

[M+K]+

473.19430

194.9

[M+H-H2O]+

417.22840

190.1

[M+HCOO]-

479.22934

204.2

[M+CH3COO]-

493.24499

242.2

[M+Na-2H]-

455.20581

193.9

[M]+

434.23059

200.3

[M]-

434.23169

200.3

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

Glutathionylspermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe