CID 60191

107469-99-8

Structural Information

Molecular Formula
C31H27ClN4O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5
InChI
InChI=1S/C31H27ClN4O4/c1-38-26-15-20(16-27(39-2)30(26)40-3)31(37)33-18-28-34-23-14-13-21(32)17-22(23)29(19-9-5-4-6-10-19)36-25-12-8-7-11-24(25)35-28/h4-17,36H,18H2,1-3H3,(H,33,37)
InChIKey
JZSDCDSEKSZOPA-UHFFFAOYSA-N
Compound name
N-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]-3,4,5-trimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.17206 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.17934 214.8
[M+Na]+ 577.16128 217.4
[M+NH4]+ 572.20588 215.3
[M+K]+ 593.13522 213.7
[M-H]- 553.16478 215.7
[M+Na-2H]- 575.14673 213.6
[M]+ 554.17151 215.6
[M]- 554.17261 215.6
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.