CID 170454872

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

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)(N)O)SC1)C(=O)O
InChI
InChI=1S/C16H17N3O5S/c1-8-7-25-13-10(12(20)19(13)11(8)14(21)22)18-15(23)16(17,24)9-5-3-2-4-6-9/h2-6,10,13,24H,7,17H2,1H3,(H,18,23)(H,21,22)/t10-,13-,16?/m1/s1
InChIKey
JEJWOMXPRZQXTE-FMLNKVPISA-N
Compound name
(6R,7R)-7-[(2-amino-2-hydroxy-2-phenylacetyl)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

363.0889 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.096176 183.1
[M+Na]+ 386.078118 184.4
[M-H]- 362.081624 184.4
[M+NH4]+ 381.122723 185.9
[M+K]+ 402.052058 184.7
[M+H-H2O]+ 346.086160 168.5
[M+HCOO]- 408.087101 190.8
[M+CH3COO]- 422.102751 217.3
[M+Na-2H]- 384.063566 182.3
[M]+ 363.08835142 189.3
[M]- 363.08944858 189.3
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.