CID 11993241

4-[2-[4-[3-(4-methoxyanilino)propyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Structural Information

Molecular Formula
C34H30N4O3
SMILES
COC1=CC=C(C=C1)NCCCC2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C34H30N4O3/c1-40-28-18-16-27(17-19-28)36-20-4-5-23-8-12-25(13-9-23)30-21-31-29-6-2-3-7-32(29)41-34(38(31)37-30)33(39)26-14-10-24(22-35)11-15-26/h2-3,6-19,31,34,36H,4-5,20-21H2,1H3
InChIKey
CQKVQSWYACDBTL-UHFFFAOYSA-N
Compound name
4-[2-[4-[3-(4-methoxyanilino)propyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2318 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.23908 236.1
[M+Na]+ 565.22102 243.4
[M-H]- 541.22452 242.8
[M+NH4]+ 560.26562 237.7
[M+K]+ 581.19496 231.6
[M+H-H2O]+ 525.22906 215.9
[M+HCOO]- 587.23000 245.9
[M+CH3COO]- 601.24565 239.3
[M+Na-2H]- 563.20647 233.3
[M]+ 542.23125 231.0
[M]- 542.23235 231.0
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.