CID 86289113

1beta-glutathionylseleno-n-acetyl-d-galactosamine

Structural Information

Molecular Formula
C18H30N4O11SSe
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CO)O)O
InChI
InChI=1S/C18H30N4O11SSe/c1-7(24)21-13-15(29)14(28)10(5-23)33-18(13)35-34-6-9(16(30)20-4-12(26)27)22-11(25)3-2-8(19)17(31)32/h8-10,13-15,18,23,28-29H,2-6,19H2,1H3,(H,20,30)(H,21,24)(H,22,25)(H,26,27)(H,31,32)/t8-,9-,10+,13+,14-,15+,18-/m0/s1
InChIKey
HQOJMKFQHAKPHO-YOHQSKSESA-N
Compound name
(2S)-5-[[(2R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]selanylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

590.0797 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.08698 220.6
[M+Na]+ 613.06892 240.5
[M+NH4]+ 608.11352 231.7
[M+K]+ 629.04286 219.4
[M-H]- 589.07242 239.1
[M+Na-2H]- 611.05437 241.4
[M]+ 590.07915 232.3
[M]- 590.08025 232.3
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.