CID 16076071

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

Structural Information

Molecular Formula
C33H37N5O2
SMILES
CN(C)CCN(C)CCCCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C33H37N5O2/c1-36(2)20-21-37(3)19-7-6-8-24-11-15-26(16-12-24)29-22-30-28-9-4-5-10-31(28)40-33(38(30)35-29)32(39)27-17-13-25(23-34)14-18-27/h4-5,9-18,30,33H,6-8,19-22H2,1-3H3
InChIKey
IRHWZUCHTHYEEY-UHFFFAOYSA-N
Compound name
4-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]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

535.29474 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.30202 236.2
[M+Na]+ 558.28396 241.2
[M-H]- 534.28746 242.3
[M+NH4]+ 553.32856 239.4
[M+K]+ 574.25790 232.4
[M+H-H2O]+ 518.29200 216.3
[M+HCOO]- 580.29294 247.2
[M+CH3COO]- 594.30859 239.6
[M+Na-2H]- 556.26941 232.3
[M]+ 535.29419 233.4
[M]- 535.29529 233.4
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.