CID 145793994

(6r,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-4-hydroxy-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@@H](C3=CC=CC=C3)N)SC1O)C(=O)O
InChI
InChI=1S/C16H17N3O5S/c1-7-11(15(22)23)19-13(21)10(14(19)25-16(7)24)18-12(20)9(17)8-5-3-2-4-6-8/h2-6,9-10,14,16,24H,17H2,1H3,(H,18,20)(H,22,23)/t9-,10-,14-,16?/m1/s1
InChIKey
ZZVAMDHXMTVOGE-LHKPRAKLSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-hydroxy-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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.096176 183.9
[M+Na]+ 386.078118 185.4
[M-H]- 362.081624 185.4
[M+NH4]+ 381.122723 186.8
[M+K]+ 402.052058 185.8
[M+H-H2O]+ 346.086160 169.0
[M+HCOO]- 408.087101 192.0
[M+CH3COO]- 422.102751 219.2
[M+Na-2H]- 384.063566 180.1
[M]+ 363.08835142 190.5
[M]- 363.08944858 190.5
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.