CID 136622049

Dtxsid40889290

Structural Information

Molecular Formula
C27H35N3O2
SMILES
CCCCCCCCOC1=CC(=C(C=C1)C(=NCCCN2C=CN=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C27H35N3O2/c1-2-3-4-5-6-10-20-32-24-14-15-25(26(31)21-24)27(23-12-8-7-9-13-23)29-16-11-18-30-19-17-28-22-30/h7-9,12-15,17,19,21-22,31H,2-6,10-11,16,18,20H2,1H3
InChIKey
QCWBQSMEFSDBRT-UHFFFAOYSA-N
Compound name
2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

433.27292 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.28020 210.6
[M+Na]+ 456.26214 213.1
[M-H]- 432.26564 216.1
[M+NH4]+ 451.30674 218.2
[M+K]+ 472.23608 206.5
[M+H-H2O]+ 416.27018 198.3
[M+HCOO]- 478.27112 230.5
[M+CH3COO]- 492.28677 232.0
[M+Na-2H]- 454.24759 209.5
[M]+ 433.27237 214.5
[M]- 433.27347 214.5
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

patents stripe