CID 170454535

(4e)-2-[3-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid

Structural Information

Molecular Formula
C18H19N3O6S
SMILES
C/C=C/C(=C(C(=O)O)N1C(=O)C(C1=O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)CS
InChI
InChI=1S/C18H19N3O6S/c1-2-3-10(8-28)14(18(26)27)21-16(24)13(17(21)25)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,22,28H,8,19H2,1H3,(H,20,23)(H,26,27)/b3-2+,14-10?/t12-/m1/s1
InChIKey
FKJRXIVKGFVRHG-LPKWZPHFSA-N
Compound name
(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.09946 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.106736 201.4
[M+Na]+ 428.088678 200.4
[M-H]- 404.092184 201.5
[M+NH4]+ 423.133283 200.9
[M+K]+ 444.062618 200.5
[M+H-H2O]+ 388.096720 185.3
[M+HCOO]- 450.097661 208.8
[M+CH3COO]- 464.113311 226.0
[M+Na-2H]- 426.074126 192.0
[M]+ 405.09891142 207.9
[M]- 405.10000858 207.9
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.