CID 14149608

1,1,6,6,8-pentamethyl-2,3,5,6-tetrahydro-1h,4h-11-oxa-3a-aza-benzo[de]anthracen-10-one

Structural Information

Molecular Formula
C20H25NO2
SMILES
CC1=CC(=O)OC2=C3C4=C(C=C12)C(CCN4CCC3(C)C)(C)C
InChI
InChI=1S/C20H25NO2/c1-12-10-15(22)23-18-13(12)11-14-17-16(18)20(4,5)7-9-21(17)8-6-19(14,2)3/h10-11H,6-9H2,1-5H3
InChIKey
UKPIALJRUISJAX-UHFFFAOYSA-N
Compound name
6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

311.18854 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 173.7
[M+Na]+ 334.17776 184.1
[M-H]- 310.18126 178.7
[M+NH4]+ 329.22236 193.8
[M+K]+ 350.15170 180.1
[M+H-H2O]+ 294.18580 164.7
[M+HCOO]- 356.18674 186.0
[M+CH3COO]- 370.20239 184.9
[M+Na-2H]- 332.16321 179.8
[M]+ 311.18799 175.7
[M]- 311.18909 175.7
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

patents stripe