CID 3065453

Brn 5645070

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CC3)C4=CC=CC=C4)SC1)C(=O)O
InChI
InChI=1S/C18H18N2O4S/c1-10-9-25-15-12(14(21)20(15)13(10)16(22)23)19-17(24)18(7-8-18)11-5-3-2-4-6-11/h2-6,12,15H,7-9H2,1H3,(H,19,24)(H,22,23)/t12-,15-/m1/s1
InChIKey
VQGJBDWJEGGATG-IUODEOHRSA-N
Compound name
(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopropanecarbonyl)amino]-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

358.09872 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 177.3
[M+Na]+ 381.08794 182.3
[M-H]- 357.09144 184.0
[M+NH4]+ 376.13254 179.6
[M+K]+ 397.06188 181.1
[M+H-H2O]+ 341.09598 164.7
[M+HCOO]- 403.09692 187.6
[M+CH3COO]- 417.11257 217.5
[M+Na-2H]- 379.07339 177.3
[M]+ 358.09817 188.3
[M]- 358.09927 188.3
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.