CID 170455548

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

Structural Information

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

363.0889 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.096176 177.7
[M+Na]+ 386.078118 178.5
[M-H]- 362.081624 178.8
[M+NH4]+ 381.122723 182.1
[M+K]+ 402.052058 173.6
[M+H-H2O]+ 346.086160 168.2
[M+HCOO]- 408.087101 186.1
[M+CH3COO]- 422.102751 207.7
[M+Na-2H]- 384.063566 178.7
[M]+ 363.08835142 181.1
[M]- 363.08944858 181.1
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.