CID 170454430

(2s)-2-[3-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

Structural Information

Molecular Formula
C16H19N3O6S
SMILES
CC(C)([C@H](C(=O)O)N1C(=O)C(C1=O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)S
InChI
InChI=1S/C16H19N3O6S/c1-16(2,26)11(15(24)25)19-13(22)10(14(19)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,20,26H,17H2,1-2H3,(H,18,21)(H,24,25)/t9-,11+/m1/s1
InChIKey
DKSCSVOPIHNAIX-KOLCDFICSA-N
Compound name
(2S)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.09946 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.106736 192.6
[M+Na]+ 404.088678 192.4
[M-H]- 380.092184 193.2
[M+NH4]+ 399.133283 193.3
[M+K]+ 420.062618 194.0
[M+H-H2O]+ 364.096720 177.3
[M+HCOO]- 426.097661 199.8
[M+CH3COO]- 440.113311 222.3
[M+Na-2H]- 402.074126 186.6
[M]+ 381.09891142 200.1
[M]- 381.10000858 200.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.