CID 145944463

S-adenosylglutathione

Structural Information

Molecular Formula
C20H28N8O9S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O)N
InChI
InChI=1S/C20H28N8O9S/c21-8(20(35)36)1-2-11(29)27-9(18(34)23-3-12(30)31)4-38-5-10-14(32)15(33)19(37-10)28-7-26-13-16(22)24-6-25-17(13)28/h6-10,14-15,19,32-33H,1-5,21H2,(H,23,34)(H,27,29)(H,30,31)(H,35,36)(H2,22,24,25)/t8-,9-,10+,14+,15+,19+/m0/s1
InChIKey
YNFYTDQKNCDEAH-WFFDEMFDSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.17 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.17728 225.9
[M+Na]+ 579.15922 232.4
[M+NH4]+ 574.20382 229.8
[M+K]+ 595.13316 227.1
[M-H]- 555.16272 223.0
[M+Na-2H]- 577.14467 237.2
[M]+ 556.16945 227.9
[M]- 556.17055 227.9
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.