CID 391833

Nsc691420

Structural Information

Molecular Formula
C28H19ClN6O
SMILES
CC1=NN2C=NC3=C(C2=N1)C(C4=C(O3)N(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C28H19ClN6O/c1-17-31-26-24-22(18-12-14-20(29)15-13-18)23-25(19-8-4-2-5-9-19)33-35(21-10-6-3-7-11-21)28(23)36-27(24)30-16-34(26)32-17/h2-16,22H,1H3
InChIKey
UTRGJSHDHNVFBM-UHFFFAOYSA-N
Compound name
16-(4-chlorophenyl)-4-methyl-12,14-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1309 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13818 219.4
[M+Na]+ 513.12012 232.0
[M-H]- 489.12362 228.6
[M+NH4]+ 508.16472 223.6
[M+K]+ 529.09406 222.0
[M+H-H2O]+ 473.12816 204.4
[M+HCOO]- 535.12910 227.3
[M+CH3COO]- 549.14475 226.7
[M+Na-2H]- 511.10557 218.6
[M]+ 490.13035 224.5
[M]- 490.13145 224.5
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.