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 181.2
[M+Na]+ 385.12780 178.8
[M-H]- 361.13130 179.5
[M+NH4]+ 380.17240 191.3
[M+K]+ 401.10174 172.2
[M+H-H2O]+ 345.13584 176.3
[M+HCOO]- 407.13678 191.2
[M+CH3COO]- 421.15243 206.1
[M+Na-2H]- 383.11325 177.1
[M]+ 362.13803 175.8
[M]- 362.13913 175.8
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.