CID 3065457

Brn 5666443

Structural Information

Molecular Formula
C21H24N2O5S
SMILES
CCCOC1=CC=CC=C1C2(CC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O
InChI
InChI=1S/C21H24N2O5S/c1-3-10-28-14-7-5-4-6-13(14)21(8-9-21)20(27)22-15-17(24)23-16(19(25)26)12(2)11-29-18(15)23/h4-7,15,18H,3,8-11H2,1-2H3,(H,22,27)(H,25,26)/t15-,18-/m1/s1
InChIKey
GRMHDGWVOOGNEH-CRAIPNDOSA-N
Compound name
(6R,7R)-3-methyl-8-oxo-7-[[1-(2-propoxyphenyl)cyclopropanecarbonyl]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

416.1406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14788 196.3
[M+Na]+ 439.12982 203.0
[M+NH4]+ 434.17442 199.9
[M+K]+ 455.10376 197.8
[M-H]- 415.13332 203.0
[M+Na-2H]- 437.11527 200.7
[M]+ 416.14005 199.5
[M]- 416.14115 199.5
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.