CID 439932

S-(3-carboxylatopropanoyl)glutathionate(2-)

Structural Information

Molecular Formula
C14H21N3O9S
SMILES
C(CC(=O)N[C@@H](CSC(=O)CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/t7-,8-/m0/s1
InChIKey
CEWPGJBJGGBRQM-YUMQZZPRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(3-carboxypropanoylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

407.09985 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10713 201.6
[M+Na]+ 430.08907 214.4
[M+NH4]+ 425.13367 209.4
[M+K]+ 446.06301 208.0
[M-H]- 406.09257 212.0
[M+Na-2H]- 428.07452 212.8
[M]+ 407.09930 206.5
[M]- 407.10040 206.5
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

patents stripe