CID 267274

Nsc106430

Structural Information

Molecular Formula
C20H22N6O4
SMILES
C1CC(=O)NNC(=O)NC2=CC=C(CC3=CC=C(C=C3)NC(=O)NNC(=O)C1)C=C2
InChI
InChI=1S/C20H22N6O4/c27-17-2-1-3-18(28)24-26-20(30)22-16-10-6-14(7-11-16)12-13-4-8-15(9-5-13)21-19(29)25-23-17/h4-11H,1-3,12H2,(H,23,27)(H,24,28)(H2,21,25,29)(H2,22,26,30)
InChIKey
ILVOHOCLWWAAKV-UHFFFAOYSA-N
Compound name
7,9,10,16,17,19-hexazatricyclo[18.2.2.23,6]hexacosa-1(22),3(26),4,6(25),20,23-hexaene-8,11,15,18-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.17026 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17754 202.0
[M+Na]+ 433.15948 193.7
[M-H]- 409.16298 170.2
[M+NH4]+ 428.20408 202.1
[M+K]+ 449.13342 194.4
[M+H-H2O]+ 393.16752 200.0
[M+HCOO]- 455.16846 182.4
[M+CH3COO]- 469.18411 194.1
[M+Na-2H]- 431.14493 207.9
[M]+ 410.16971 192.8
[M]- 410.17081 192.8
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.