CID 175087

Diphenethindole

Structural Information

Molecular Formula
C29H31N3O
SMILES
C1CN2CC3=C(CC2CN1CCOC(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6N3
InChI
InChI=1S/C29H31N3O/c1-3-9-22(10-4-1)29(23-11-5-2-6-12-23)33-18-17-31-15-16-32-21-28-26(19-24(32)20-31)25-13-7-8-14-27(25)30-28/h1-14,24,29-30H,15-21H2
InChIKey
JYRRLCNLAJMXFH-UHFFFAOYSA-N
Compound name
6-(2-benzhydryloxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.2467 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.25398 206.1
[M+Na]+ 460.23592 209.2
[M-H]- 436.23942 210.9
[M+NH4]+ 455.28052 213.6
[M+K]+ 476.20986 199.8
[M+H-H2O]+ 420.24396 192.4
[M+HCOO]- 482.24490 215.1
[M+CH3COO]- 496.26055 211.2
[M+Na-2H]- 458.22137 206.8
[M]+ 437.24615 200.9
[M]- 437.24725 200.9
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

No patent data available for this compound.