CID 363857

Nsc629122

Structural Information

Molecular Formula
C32H23N3O5
SMILES
CC(=O)N1C2=CC=CC=C2C3=CC4C5C(C31C6C4C(=O)N(C6=O)C7=CC=CC=C7)C(=O)N(C5=O)C8=CC=CC=C8
InChI
InChI=1S/C32H23N3O5/c1-17(36)35-23-15-9-8-14-20(23)22-16-21-24-26(30(39)33(28(24)37)18-10-4-2-5-11-18)32(22,35)27-25(21)29(38)34(31(27)40)19-12-6-3-7-13-19/h2-16,21,24-27H,1H3
InChIKey
BATGYPOYDXEYHJ-UHFFFAOYSA-N
Compound name
2-acetyl-14,19-diphenyl-2,14,19-triazahexacyclo[9.5.5.01,9.03,8.012,16.017,21]henicosa-3,5,7,9-tetraene-13,15,18,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.16376 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.17104 211.8
[M+Na]+ 552.15298 217.3
[M-H]- 528.15648 220.8
[M+NH4]+ 547.19758 224.8
[M+K]+ 568.12692 210.8
[M+H-H2O]+ 512.16102 200.5
[M+HCOO]- 574.16196 217.2
[M+CH3COO]- 588.17761 218.0
[M+Na-2H]- 550.13843 206.2
[M]+ 529.16321 214.6
[M]- 529.16431 214.6
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.