CID 6452985

Dtxsid00202704

Structural Information

Molecular Formula
C15H16N2O6S2
SMILES
CO[C@]1([C@@H]2N(C1=O)C(=C(CS2)CO)C(=O)O)NC(=O)CC3=CC=CS3
InChI
InChI=1S/C15H16N2O6S2/c1-23-15(16-10(19)5-9-3-2-4-24-9)13(22)17-11(12(20)21)8(6-18)7-25-14(15)17/h2-4,14,18H,5-7H2,1H3,(H,16,19)(H,20,21)/t14-,15-/m1/s1
InChIKey
ZTFUMAYWSRFLRO-HUUCEWRRSA-N
Compound name
(6R,7R)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)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

8
Patents

384.04498 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.052256 179.4
[M+Na]+ 407.034198 181.0
[M-H]- 383.037704 180.7
[M+NH4]+ 402.078803 185.7
[M+K]+ 423.008138 180.7
[M+H-H2O]+ 367.042240 167.6
[M+HCOO]- 429.043181 184.0
[M+CH3COO]- 443.058831 214.5
[M+Na-2H]- 405.019646 177.8
[M]+ 384.04443142 191.1
[M]- 384.04552858 191.1
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.