CID 3065454

Brn 5656359

Structural Information

Molecular Formula
C19H20N2O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CC3)C4=CC(=CC=C4)OC)SC1)C(=O)O
InChI
InChI=1S/C19H20N2O5S/c1-10-9-27-16-13(15(22)21(16)14(10)17(23)24)20-18(25)19(6-7-19)11-4-3-5-12(8-11)26-2/h3-5,8,13,16H,6-7,9H2,1-2H3,(H,20,25)(H,23,24)/t13-,16-/m1/s1
InChIKey
LAMDJNAGEASRGO-CZUORRHYSA-N
Compound name
(6R,7R)-7-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-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

388.10928 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11656 184.6
[M+Na]+ 411.09850 189.3
[M-H]- 387.10200 191.2
[M+NH4]+ 406.14310 185.8
[M+K]+ 427.07244 188.6
[M+H-H2O]+ 371.10654 171.9
[M+HCOO]- 433.10748 194.4
[M+CH3COO]- 447.12313 223.5
[M+Na-2H]- 409.08395 183.7
[M]+ 388.10873 197.6
[M]- 388.10983 197.6
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.