CID 16727813

(7r)-3-[[hydroxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C24H23N3O6S
SMILES
CC1=CC=C(C=C1)C(=O)N(CC2=C(N3C([C@@H](C3=O)NC(=O)CC4=CC=CC=C4)SC2)C(=O)O)O
InChI
InChI=1S/C24H23N3O6S/c1-14-7-9-16(10-8-14)21(29)26(33)12-17-13-34-23-19(22(30)27(23)20(17)24(31)32)25-18(28)11-15-5-3-2-4-6-15/h2-10,19,23,33H,11-13H2,1H3,(H,25,28)(H,31,32)/t19-,23?/m1/s1
InChIKey
DREZEFHEVXVVAR-HWYAHNCWSA-N
Compound name
(7R)-3-[[hydroxy-(4-methylbenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.13077 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.13805 212.8
[M+Na]+ 504.11999 211.9
[M-H]- 480.12349 218.0
[M+NH4]+ 499.16459 210.9
[M+K]+ 520.09393 212.9
[M+H-H2O]+ 464.12803 195.4
[M+HCOO]- 526.12897 221.0
[M+CH3COO]- 540.14462 242.5
[M+Na-2H]- 502.10544 208.9
[M]+ 481.13022 222.0
[M]- 481.13132 222.0
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

No patent data available for this compound.