CID 495268

Nsc648319

Structural Information

Molecular Formula
C30H26N2O5S
SMILES
CC(=O)C1=CSC2C(C(=O)N2C1C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)CC5=CC=CC=C5
InChI
InChI=1S/C30H26N2O5S/c1-19(33)23-18-38-29-25(31-24(34)17-20-11-5-2-6-12-20)28(35)32(29)26(23)30(36)37-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18,25-27,29H,17H2,1H3,(H,31,34)
InChIKey
BOPMAQPJUSUDFE-UHFFFAOYSA-N
Compound name
benzhydryl 3-acetyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.15625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.16353 223.9
[M+Na]+ 549.14547 223.2
[M-H]- 525.14897 232.6
[M+NH4]+ 544.19007 220.7
[M+K]+ 565.11941 222.4
[M+H-H2O]+ 509.15351 205.2
[M+HCOO]- 571.15445 232.0
[M+CH3COO]- 585.17010 248.6
[M+Na-2H]- 547.13092 219.9
[M]+ 526.15570 232.8
[M]- 526.15680 232.8
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.