CID 135409166

Nsc662446

Structural Information

Molecular Formula
C27H29N3O
SMILES
CC1=CC=C(C=C1)/C(=C/C2=NC3=CC=CC=C3N=C2NC45CC6CC(C4)CC(C6)C5)/O
InChI
InChI=1S/C27H29N3O/c1-17-6-8-21(9-7-17)25(31)13-24-26(29-23-5-3-2-4-22(23)28-24)30-27-14-18-10-19(15-27)12-20(11-18)16-27/h2-9,13,18-20,31H,10-12,14-16H2,1H3,(H,29,30)/b25-13-
InChIKey
DLGLKMKBVMIGLJ-MXAYSNPKSA-N
Compound name
(Z)-2-[3-(1-adamantylamino)quinoxalin-2-yl]-1-(4-methylphenyl)ethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.23105 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.238326 190.6
[M+Na]+ 434.220268 190.5
[M-H]- 410.223774 187.8
[M+NH4]+ 429.264873 204.0
[M+K]+ 450.194208 183.2
[M+H-H2O]+ 394.228310 176.5
[M+HCOO]- 456.229251 191.3
[M+CH3COO]- 470.244901 194.0
[M+Na-2H]- 432.205716 198.7
[M]+ 411.23050142 187.6
[M]- 411.23159858 187.6
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.