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]+ 412.23833 190.6
[M+Na]+ 434.22027 190.5
[M-H]- 410.22377 187.8
[M+NH4]+ 429.26487 204.0
[M+K]+ 450.19421 183.2
[M+H-H2O]+ 394.22831 176.5
[M+HCOO]- 456.22925 191.3
[M+CH3COO]- 470.24490 194.0
[M+Na-2H]- 432.20572 198.7
[M]+ 411.23050 187.6
[M]- 411.23160 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.