CID 389774

Nsc686377

Structural Information

Molecular Formula
C25H28Br2O7
SMILES
CCCCCC1C(O1)(C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C3=CC(=C(C(=C3)Br)OC)C(=O)OC
InChI
InChI=1S/C25H28Br2O7/c1-6-7-8-9-20-25(34-20,14-10-16(23(28)32-4)21(30-2)18(26)12-14)15-11-17(24(29)33-5)22(31-3)19(27)13-15/h10-13,20H,6-9H2,1-5H3
InChIKey
SIWXBOHTBWHQGD-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[2-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-3-pentyloxiran-2-yl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

598.0202 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.02748 207.0
[M+Na]+ 621.00942 216.5
[M-H]- 597.01292 218.6
[M+NH4]+ 616.05402 213.6
[M+K]+ 636.98336 203.7
[M+H-H2O]+ 581.01746 212.5
[M+HCOO]- 643.01840 218.6
[M+CH3COO]- 657.03405 247.7
[M+Na-2H]- 618.99487 206.5
[M]+ 598.01965 250.1
[M]- 598.02075 250.1
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