CID 170455609

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

Structural Information

Molecular Formula
C17H19N3O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)OC)N)SC1)C(=O)O
InChI
InChI=1S/C17H19N3O5S/c1-8-7-26-16-12(15(22)20(16)13(8)17(23)24)19-14(21)11(18)9-3-5-10(25-2)6-4-9/h3-6,11-12,16H,7,18H2,1-2H3,(H,19,21)(H,23,24)/t11-,12-,16-/m1/s1
InChIKey
QUYBYBDBPOTWCO-XHBSWPGZSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-3-methyl-8-oxo-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

377.10455 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.111826 187.5
[M+Na]+ 400.093768 189.0
[M-H]- 376.097274 190.2
[M+NH4]+ 395.138373 190.6
[M+K]+ 416.067708 189.9
[M+H-H2O]+ 360.101810 172.2
[M+HCOO]- 422.102751 196.7
[M+CH3COO]- 436.118401 224.0
[M+Na-2H]- 398.079216 183.7
[M]+ 377.10400142 196.1
[M]- 377.10509858 196.1
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.