CID 376136

Nsc656629

Structural Information

Molecular Formula
C27H26N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)N(CC#C)CC2=CC3=C(C=C2)N=C(C(=N3)N)C4=CC=CC=C4
InChI
InChI=1S/C27H26N4O3/c1-5-13-31(20-15-23(32-2)26(34-4)24(16-20)33-3)17-18-11-12-21-22(14-18)30-27(28)25(29-21)19-9-7-6-8-10-19/h1,6-12,14-16H,13,17H2,2-4H3,(H2,28,30)
InChIKey
WHVVHMOMXBKAGA-UHFFFAOYSA-N
Compound name
3-phenyl-7-[(3,4,5-trimethoxy-N-prop-2-ynylanilino)methyl]quinoxalin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.2005 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20778 215.9
[M+Na]+ 477.18972 224.7
[M-H]- 453.19322 220.1
[M+NH4]+ 472.23432 220.6
[M+K]+ 493.16366 216.2
[M+H-H2O]+ 437.19776 197.0
[M+HCOO]- 499.19870 229.6
[M+CH3COO]- 513.21435 221.4
[M+Na-2H]- 475.17517 215.6
[M]+ 454.19995 213.8
[M]- 454.20105 213.8
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.