CID 118753526

Chembl3544505

Structural Information

Molecular Formula
C14H24N3O6S
SMILES
C1CC[S+](C1)CC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C14H23N3O6S/c15-9(14(22)23)3-4-11(18)17-10(8-24-5-1-2-6-24)13(21)16-7-12(19)20/h9-10H,1-8,15H2,(H3-,16,17,18,19,20,21,22,23)/p+1
InChIKey
HTIJTTYZWFCQEZ-UHFFFAOYSA-O
Compound name
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(thiolan-1-ium-1-yl)propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13858 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14586 177.5
[M+Na]+ 385.12780 177.6
[M+NH4]+ 380.17240 179.9
[M+K]+ 401.10174 180.0
[M-H]- 361.13130 175.0
[M+Na-2H]- 383.11325 174.9
[M]+ 362.13803 176.2
[M]- 362.13913 176.2
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.