CID 16076070

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

Structural Information

Molecular Formula
C34H31N5O2
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)CCCCNCC5=CC=NC=C5)C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C34H31N5O2/c35-22-25-10-14-28(15-11-25)33(40)34-39-31(29-6-1-2-7-32(29)41-34)21-30(38-39)27-12-8-24(9-13-27)5-3-4-18-37-23-26-16-19-36-20-17-26/h1-2,6-17,19-20,31,34,37H,3-5,18,21,23H2
InChIKey
FDMQQBOMYHZCGR-UHFFFAOYSA-N
Compound name
4-[2-[4-[4-(pyridin-4-ylmethylamino)butyl]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

541.2478 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.25508 233.0
[M+Na]+ 564.23702 239.4
[M-H]- 540.24052 237.8
[M+NH4]+ 559.28162 233.1
[M+K]+ 580.21096 226.7
[M+H-H2O]+ 524.24506 211.8
[M+HCOO]- 586.24600 241.4
[M+CH3COO]- 600.26165 235.4
[M+Na-2H]- 562.22247 230.9
[M]+ 541.24725 226.6
[M]- 541.24835 226.6
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.