CID 108069

Selenodiglutathione

Structural Information

Molecular Formula
C20H32N6O12S2Se
SMILES
C(CC(=O)N[C@@H](CS[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChIKey
GJEZZQVPWMCGSB-BJDJZHNGSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylselanylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

36
References

130
Patents

692.0685 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.07578 232.1
[M+Na]+ 715.05772 231.3
[M-H]- 691.06122 234.2
[M+NH4]+ 710.10232 234.5
[M+K]+ 731.03166 228.6
[M+H-H2O]+ 675.06576 215.5
[M+HCOO]- 737.06670 235.9
[M+CH3COO]- 751.08235 271.2
[M+Na-2H]- 713.04317 266.4
[M]+ 692.06795 265.5
[M]- 692.06905 265.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.