CID 370619

Nsc643912

Structural Information

Molecular Formula
C40H36Br2N2O10
SMILES
CCOC(=O)C1(C(NC(=O)N(C1(C)Br)C2C(C(C(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C6=CC=CC=C6)Br
InChI
InChI=1S/C40H36Br2N2O10/c1-3-50-37(48)40(42)32(25-16-8-4-9-17-25)43-38(49)44(39(40,2)41)33-31(54-36(47)28-22-14-7-15-23-28)30(53-35(46)27-20-12-6-13-21-27)29(52-33)24-51-34(45)26-18-10-5-11-19-26/h4-23,29-33H,3,24H2,1-2H3,(H,43,49)
InChIKey
DFRSBNUJYYIPAU-UHFFFAOYSA-N
Compound name
ethyl 5,6-dibromo-1-[3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.07367 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.08095 253.8
[M+Na]+ 885.06289 252.9
[M-H]- 861.06639 266.6
[M+NH4]+ 880.10749 252.3
[M+K]+ 901.03683 246.7
[M+H-H2O]+ 845.07093 257.9
[M+HCOO]- 907.07187 256.0
[M+CH3COO]- 921.08752 275.8
[M+Na-2H]- 883.04834 248.2
[M]+ 862.07312 287.4
[M]- 862.07422 287.4
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.