CID 41051

[4-[[2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenyl]carbamoyl]-2-methoxyphenyl] acetate

Structural Information

Molecular Formula
C24H28Br2N2O4
SMILES
CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2Br)Br)CNCC3CCCCC3)OC
InChI
InChI=1S/C24H28Br2N2O4/c1-15(29)32-21-9-8-17(11-22(21)31-2)24(30)28-23-18(10-19(25)12-20(23)26)14-27-13-16-6-4-3-5-7-16/h8-12,16,27H,3-7,13-14H2,1-2H3,(H,28,30)
InChIKey
SPCFEFMADKQHHE-UHFFFAOYSA-N
Compound name
[4-[[2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenyl]carbamoyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.04156 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.048836 207.2
[M+Na]+ 589.030778 210.6
[M-H]- 565.034284 216.2
[M+NH4]+ 584.075383 215.8
[M+K]+ 605.004718 195.4
[M+H-H2O]+ 549.038820 210.4
[M+HCOO]- 611.039761 218.2
[M+CH3COO]- 625.055411 245.6
[M+Na-2H]- 587.016226 205.5
[M]+ 566.04101142 239.3
[M]- 566.04210858 239.3
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.