CID 497572

N-acetyl-l-.alpha.-glutamyl-l-.alpha.-glutamyl-l-cysteine

Structural Information

Molecular Formula
C15H23N3O9S
SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C15H23N3O9S/c1-7(19)16-8(2-4-11(20)21)13(24)17-9(3-5-12(22)23)14(25)18-10(6-28)15(26)27/h8-10,28H,2-6H2,1H3,(H,16,19)(H,17,24)(H,18,25)(H,20,21)(H,22,23)(H,26,27)/t8-,9-,10-/m0/s1
InChIKey
LYEIRXNHQIDPMW-GUBZILKMSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.1155 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12278 205.4
[M+Na]+ 444.10472 214.6
[M-H]- 420.10822 214.0
[M+NH4]+ 439.14932 212.3
[M+K]+ 460.07866 208.0
[M+H-H2O]+ 404.11276 205.6
[M+HCOO]- 466.11370 193.4
[M+CH3COO]- 480.12935 227.2
[M+Na-2H]- 442.09017 197.5
[M]+ 421.11495 197.7
[M]- 421.11605 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.