CID 118987352

2-glutathionyl-2-methylbut-3-enoate

Structural Information

Molecular Formula
C15H23N3O8S
SMILES
CC(C=C)(C(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/t8-,9-,15?/m0/s1
InChIKey
GPWMCZLMCJWORL-KZGJKODISA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-(2-carboxybut-3-en-2-ylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

405.12057 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12785 190.4
[M+Na]+ 428.10979 198.9
[M-H]- 404.11329 197.9
[M+NH4]+ 423.15439 194.2
[M+K]+ 444.08373 192.4
[M+H-H2O]+ 388.11783 182.6
[M+HCOO]- 450.11877 183.4
[M+CH3COO]- 464.13442 223.4
[M+Na-2H]- 426.09524 183.6
[M]+ 405.12002 183.1
[M]- 405.12112 183.1
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.