CID 376167

Nsc656679

Structural Information

Molecular Formula
C23H22N4O2
SMILES
C1COC2=CC=CC=C2N3CN(C4=CC=CC=C4OC1)N=C(N3)C5=CC=CC=C5
InChI
InChI=1S/C23H22N4O2/c1-2-9-18(10-3-1)23-24-26-17-27(25-23)20-12-5-7-14-22(20)29-16-8-15-28-21-13-6-4-11-19(21)26/h1-7,9-14H,8,15-17H2,(H,24,25)
InChIKey
LVVAKKBDDNZPIW-UHFFFAOYSA-N
Compound name
21-phenyl-8,12-dioxa-1,19,20,22-tetrazatetracyclo[17.3.1.02,7.013,18]tricosa-2,4,6,13,15,17,20-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1743 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18158 188.7
[M+Na]+ 409.16352 194.4
[M-H]- 385.16702 187.8
[M+NH4]+ 404.20812 190.9
[M+K]+ 425.13746 189.9
[M+H-H2O]+ 369.17156 178.6
[M+HCOO]- 431.17250 194.3
[M+CH3COO]- 445.18815 194.0
[M+Na-2H]- 407.14897 195.2
[M]+ 386.17375 182.0
[M]- 386.17485 182.0
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.