CID 58326208

Benapenem

Structural Information

Molecular Formula
C22H28N4O7S2
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NCC4=CC=C(C=C4)S(=O)(=O)N)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C22H28N4O7S2/c1-10-17-16(11(2)27)21(29)26(17)18(22(30)31)19(10)34-13-7-15(24-9-13)20(28)25-8-12-3-5-14(6-4-12)35(23,32)33/h3-6,10-11,13,15-17,24,27H,7-9H2,1-2H3,(H,25,28)(H,30,31)(H2,23,32,33)/t10-,11-,13+,15+,16-,17-/m1/s1
InChIKey
JNSMRGMLNPEWLR-PDCLSYJBSA-N
Compound name
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylphenyl)methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

86
Patents

524.13995 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.14723 220.2
[M+Na]+ 547.12917 217.6
[M-H]- 523.13267 221.5
[M+NH4]+ 542.17377 218.0
[M+K]+ 563.10311 217.4
[M+H-H2O]+ 507.13721 207.8
[M+HCOO]- 569.13815 218.9
[M+CH3COO]- 583.15380 243.2
[M+Na-2H]- 545.11462 212.5
[M]+ 524.13940 228.0
[M]- 524.14050 228.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe