CID 488172

Oprea1_746807

Structural Information

Molecular Formula
C24H28N2O
SMILES
CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)CC(CC5=CC=CC=C5)O
InChI
InChI=1S/C24H28N2O/c1-17-10-11-22-21(14-17)20-8-5-9-23-24(20)26(22)13-12-25(23)16-19(27)15-18-6-3-2-4-7-18/h2-4,6-7,10-11,14,19,23,27H,5,8-9,12-13,15-16H2,1H3
InChIKey
QKXYCJQGQLIAOP-UHFFFAOYSA-N
Compound name
1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-phenylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.22015 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.22743 189.4
[M+Na]+ 383.20937 194.7
[M-H]- 359.21287 192.9
[M+NH4]+ 378.25397 203.2
[M+K]+ 399.18331 187.2
[M+H-H2O]+ 343.21741 179.0
[M+HCOO]- 405.21835 200.6
[M+CH3COO]- 419.23400 197.2
[M+Na-2H]- 381.19482 190.4
[M]+ 360.21960 187.4
[M]- 360.22070 187.4
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.