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 224.1
[M+Na]+ 613.06892 223.8
[M-H]- 589.07242 222.0
[M+NH4]+ 608.11352 225.2
[M+K]+ 629.04286 222.1
[M+H-H2O]+ 573.07696 209.8
[M+HCOO]- 635.07790 227.1
[M+CH3COO]- 649.09355 251.4
[M+Na-2H]- 611.05437 254.3
[M]+ 590.07915 244.2
[M]- 590.08025 244.2
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.