CID 11488441

Ec 448-700-9

Structural Information

Molecular Formula
C30H42N2O3
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)N)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC
InChI
InChI=1S/C30H42N2O3/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21,31H2,1-3H3
InChIKey
SPIIBUQYWNFELT-UHFFFAOYSA-N
Compound name
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

147
Patents

478.31955 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.32683 229.1
[M+Na]+ 501.30877 232.3
[M-H]- 477.31227 236.9
[M+NH4]+ 496.35337 238.2
[M+K]+ 517.28271 228.2
[M+H-H2O]+ 461.31681 218.7
[M+HCOO]- 523.31775 250.3
[M+CH3COO]- 537.33340 250.1
[M+Na-2H]- 499.29422 225.6
[M]+ 478.31900 238.3
[M]- 478.32010 238.3
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