CID 485049

(s)-2-[2-(2-amino-ethanoylamino)-ethanoylamino]-3-thiazol-2-yl-propionic acid, ethyl ester

Structural Information

Molecular Formula
C12H18N4O4S
SMILES
CCOC(=O)[C@H](CC1=NC=CS1)NC(=O)CNC(=O)CN
InChI
InChI=1S/C12H18N4O4S/c1-2-20-12(19)8(5-11-14-3-4-21-11)16-10(18)7-15-9(17)6-13/h3-4,8H,2,5-7,13H2,1H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKey
XUBDHGSIUPQEIA-QMMMGPOBSA-N
Compound name
ethyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1,3-thiazol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1049 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11218 172.4
[M+Na]+ 337.09412 175.1
[M-H]- 313.09762 173.6
[M+NH4]+ 332.13872 185.9
[M+K]+ 353.06806 173.7
[M+H-H2O]+ 297.10216 163.9
[M+HCOO]- 359.10310 189.7
[M+CH3COO]- 373.11875 208.5
[M+Na-2H]- 335.07957 170.3
[M]+ 314.10435 174.2
[M]- 314.10545 174.2
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.