CID 148110

S-(n,n-diethyldithiocarbamoyl)-l-glutathione

Structural Information

Molecular Formula
C15H26N4O6S3
SMILES
CCN(CC)C(=S)SSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H26N4O6S3/c1-3-19(4-2)15(26)28-27-8-10(13(23)17-7-12(21)22)18-11(20)6-5-9(16)14(24)25/h9-10H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1
InChIKey
IACYOKVZTLHYQR-UWVGGRQHSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(diethylcarbamothioyldisulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.10144 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10872 199.6
[M+Na]+ 477.09066 194.7
[M-H]- 453.09416 192.9
[M+NH4]+ 472.13526 219.6
[M+K]+ 493.06460 189.9
[M+H-H2O]+ 437.09870 190.0
[M+HCOO]- 499.09964 204.7
[M+CH3COO]- 513.11529 235.9
[M+Na-2H]- 475.07611 193.4
[M]+ 454.10089 198.6
[M]- 454.10199 198.6
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.