CID 54261059

Chembl3706542

Structural Information

Molecular Formula
C13H21N3O7S
SMILES
C(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C=O
InChI
InChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16-9(7-24-5-1-4-17)12(21)15-6-11(19)20/h4,8-9H,1-3,5-7,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)
InChIKey
RDNSBKKJIQKSJT-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(3-oxopropylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.11002 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11730 182.0
[M+Na]+ 386.09924 181.1
[M-H]- 362.10274 177.1
[M+NH4]+ 381.14384 197.2
[M+K]+ 402.07318 180.0
[M+H-H2O]+ 346.10728 173.9
[M+HCOO]- 408.10822 190.9
[M+CH3COO]- 422.12387 216.7
[M+Na-2H]- 384.08469 176.0
[M]+ 363.10947 182.8
[M]- 363.11057 182.8
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.