CID 170455618

(6r,7r)-7-[[(2r)-2-amino-2-(3,4-dihydroxyphenyl)acetyl]amino]-8-oxo-3-[(e)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C18H19N3O6S
SMILES
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=C(C=C3)O)O)N)SC1)C(=O)O
InChI
InChI=1S/C18H19N3O6S/c1-2-3-9-7-28-17-13(16(25)21(17)14(9)18(26)27)20-15(24)12(19)8-4-5-10(22)11(23)6-8/h2-6,12-13,17,22-23H,7,19H2,1H3,(H,20,24)(H,26,27)/b3-2+/t12-,13-,17-/m1/s1
InChIKey
QZJXAJBTSDAAHC-ZAMMOSSLSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(3,4-dihydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.09946 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.106736 196.0
[M+Na]+ 428.088678 196.6
[M-H]- 404.092184 195.9
[M+NH4]+ 423.133283 196.4
[M+K]+ 444.062618 196.3
[M+H-H2O]+ 388.096720 180.8
[M+HCOO]- 450.097661 202.0
[M+CH3COO]- 464.113311 225.6
[M+Na-2H]- 426.074126 190.3
[M]+ 405.09891142 202.3
[M]- 405.10000858 202.3
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.