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

1
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

patents stripe