CID 3055594

Antibiotic ps 6 trityl ester

Structural Information

Molecular Formula
C33H34N2O4S
SMILES
CC(C)C1C2CC(=C(N2C1=O)C(=O)OC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)SCCNC(=O)C
InChI
InChI=1S/C33H34N2O4S/c1-22(2)29-27-21-28(40-20-19-34-23(3)36)30(35(27)31(29)37)32(38)39-33(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22,27,29H,19-21H2,1-3H3,(H,34,36)
InChIKey
HUZLMMXJPYUKJE-UHFFFAOYSA-N
Compound name
trityl 3-(2-acetamidoethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.22394 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.23122 237.1
[M+Na]+ 577.21316 236.7
[M-H]- 553.21666 246.8
[M+NH4]+ 572.25776 235.4
[M+K]+ 593.18710 235.1
[M+H-H2O]+ 537.22120 220.2
[M+HCOO]- 599.22214 245.8
[M+CH3COO]- 613.23779 254.0
[M+Na-2H]- 575.19861 231.6
[M]+ 554.22339 248.9
[M]- 554.22449 248.9
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.