CID 135409169

Nsc662449

Structural Information

Molecular Formula
C26H26N4O3
SMILES
C1C2CC3CC1CC(C2)(C3)NC4=NC5=C(C=CC(=C5)[N+](=O)[O-])N=C4/C=C(/C6=CC=CC=C6)\O
InChI
InChI=1S/C26H26N4O3/c31-24(19-4-2-1-3-5-19)12-23-25(28-22-11-20(30(32)33)6-7-21(22)27-23)29-26-13-16-8-17(14-26)10-18(9-16)15-26/h1-7,11-12,16-18,31H,8-10,13-15H2,(H,28,29)/b24-12-
InChIKey
QCFQJGNKUSAMII-MSXFZWOLSA-N
Compound name
(Z)-2-[3-(1-adamantylamino)-6-nitroquinoxalin-2-yl]-1-phenylethenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2005 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20778 185.4
[M+Na]+ 465.18972 182.4
[M-H]- 441.19322 182.3
[M+NH4]+ 460.23432 195.9
[M+K]+ 481.16366 173.3
[M+H-H2O]+ 425.19776 175.8
[M+HCOO]- 487.19870 187.0
[M+CH3COO]- 501.21435 232.5
[M+Na-2H]- 463.17517 197.4
[M]+ 442.19995 181.2
[M]- 442.20105 181.2
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.