CID 3013430

Chembl131243

Structural Information

Molecular Formula
C32H36N2O2
SMILES
CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5)C=C2
InChI
InChI=1S/C32H36N2O2/c1-23-6-10-26(11-7-23)27-13-12-25-4-3-5-28(21-29(25)20-27)32(35)33-30-14-8-24(9-15-30)22-34(2)31-16-18-36-19-17-31/h6-15,20-21,31H,3-5,16-19,22H2,1-2H3,(H,33,35)
InChIKey
XMMOSVPLCMKONF-UHFFFAOYSA-N
Compound name
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

480.27768 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.28496 223.7
[M+Na]+ 503.26690 223.6
[M-H]- 479.27040 237.2
[M+NH4]+ 498.31150 229.2
[M+K]+ 519.24084 224.1
[M+H-H2O]+ 463.27494 213.4
[M+HCOO]- 525.27588 238.8
[M+CH3COO]- 539.29153 229.3
[M+Na-2H]- 501.25235 222.2
[M]+ 480.27713 217.0
[M]- 480.27823 217.0
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.