CID 3044207

Brn 1632105

Structural Information

Molecular Formula
C26H24ClNO5
SMILES
C1OC2=C(O1)C=C(C=C2)CCC(CCC3=CC4=C(C=C3)OCO4)NC(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H24ClNO5/c27-20-7-5-19(6-8-20)26(29)28-21(9-1-17-3-11-22-24(13-17)32-15-30-22)10-2-18-4-12-23-25(14-18)33-16-31-23/h3-8,11-14,21H,1-2,9-10,15-16H2,(H,28,29)
InChIKey
MKJIBQCVJYDGFJ-UHFFFAOYSA-N
Compound name
N-[1,5-bis(1,3-benzodioxol-5-yl)pentan-3-yl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.1343 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.14158 214.7
[M+Na]+ 488.12352 220.0
[M-H]- 464.12702 227.8
[M+NH4]+ 483.16812 222.8
[M+K]+ 504.09746 218.7
[M+H-H2O]+ 448.13156 208.3
[M+HCOO]- 510.13250 225.7
[M+CH3COO]- 524.14815 223.3
[M+Na-2H]- 486.10897 214.0
[M]+ 465.13375 221.8
[M]- 465.13485 221.8
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.