CID 51059995

882864-21-3

Structural Information

Molecular Formula
C42H64Br2N2O4
SMILES
CCCCCCCCCCCCOC1=C(C=C(C=C1)Br)C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)Br)OCCCCCCCCCCCC
InChI
InChI=1S/C42H64Br2N2O4/c1-3-5-7-9-11-13-15-17-19-21-31-49-39-25-23-35(43)33-37(39)41(47)45-27-29-46(30-28-45)42(48)38-34-36(44)24-26-40(38)50-32-22-20-18-16-14-12-10-8-6-4-2/h23-26,33-34H,3-22,27-32H2,1-2H3
InChIKey
IHVQTLBBQNWCCI-UHFFFAOYSA-N
Compound name
[4-(5-bromo-2-dodecoxybenzoyl)piperazin-1-yl]-(5-bromo-2-dodecoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.3233 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.33058 267.5
[M+Na]+ 841.31252 266.0
[M-H]- 817.31602 271.8
[M+NH4]+ 836.35712 266.7
[M+K]+ 857.28646 248.7
[M+H-H2O]+ 801.32056 269.1
[M+HCOO]- 863.32150 270.3
[M+CH3COO]- 877.33715 279.0
[M+Na-2H]- 839.29797 258.3
[M]+ 818.32275 305.6
[M]- 818.32385 305.6
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.