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 198.1
[M+Na]+ 430.08907 206.9
[M-H]- 406.09257 205.4
[M+NH4]+ 425.13367 202.7
[M+K]+ 446.06301 199.1
[M+H-H2O]+ 390.09711 181.2
[M+HCOO]- 452.09805 188.2
[M+CH3COO]- 466.11370 223.0
[M+Na-2H]- 428.07452 181.2
[M]+ 407.09930 189.3
[M]- 407.10040 189.3
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