CID 170455346

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

Structural Information

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

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.106736 189.6
[M+Na]+ 428.088678 189.5
[M-H]- 404.092184 189.2
[M+NH4]+ 423.133283 191.6
[M+K]+ 444.062618 183.9
[M+H-H2O]+ 388.096720 180.0
[M+HCOO]- 450.097661 196.0
[M+CH3COO]- 464.113311 213.3
[M+Na-2H]- 426.074126 189.0
[M]+ 405.09891142 192.8
[M]- 405.10000858 192.8
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.