CID 402923

Trans-hr22c16

Structural Information

Molecular Formula
C23H23N3O3
SMILES
CCCCN1C(=O)C2CC3=C(C(N2C1=O)C4=CC(=CC=C4)O)NC5=CC=CC=C35
InChI
InChI=1S/C23H23N3O3/c1-2-3-11-25-22(28)19-13-17-16-9-4-5-10-18(16)24-20(17)21(26(19)23(25)29)14-7-6-8-15(27)12-14/h4-10,12,19,21,24,27H,2-3,11,13H2,1H3
InChIKey
IDGCPAFIELNTPI-UHFFFAOYSA-N
Compound name
13-butyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

78
Patents

389.17395 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.181226 195.8
[M+Na]+ 412.163168 205.3
[M-H]- 388.166674 199.7
[M+NH4]+ 407.207773 208.8
[M+K]+ 428.137108 197.0
[M+H-H2O]+ 372.171210 187.2
[M+HCOO]- 434.172151 208.6
[M+CH3COO]- 448.187801 204.4
[M+Na-2H]- 410.148616 193.7
[M]+ 389.17340142 196.5
[M]- 389.17449858 196.5
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.