CID 5287717

(2r,4s)-2-[(1r)-1-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H21N3O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C
InChI
InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1
InChIKey
SMLJDSWXGVMNTH-NRWUCQMLSA-N
Compound name
(2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.12018 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.127456 182.8
[M+Na]+ 390.109398 185.6
[M-H]- 366.112904 183.1
[M+NH4]+ 385.154003 194.4
[M+K]+ 406.083338 182.2
[M+H-H2O]+ 350.117440 177.0
[M+HCOO]- 412.118381 192.1
[M+CH3COO]- 426.134031 212.4
[M+Na-2H]- 388.094846 178.2
[M]+ 367.11963142 179.7
[M]- 367.12072858 179.7
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.