CID 11472648

5,9,17,17-tetramethyl-3,10-dioxa-8-azapentacyclo(10.8.0.02,6.07,11.013,18)icosa-1(12),2(6),4,7(11),8,13(18),19-heptaene

Structural Information

Molecular Formula
C21H21NO2
SMILES
CC1=COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)OC(=N3)C
InChI
InChI=1S/C21H21NO2/c1-11-10-23-19-14-7-8-15-13(6-5-9-21(15,3)4)17(14)20-18(16(11)19)22-12(2)24-20/h7-8,10H,5-6,9H2,1-4H3
InChIKey
XIEAHUZPQQITDN-UHFFFAOYSA-N
Compound name
5,9,17,17-tetramethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

319.15723 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16451 175.4
[M+Na]+ 342.14645 189.5
[M-H]- 318.14995 184.5
[M+NH4]+ 337.19105 196.6
[M+K]+ 358.12039 185.1
[M+H-H2O]+ 302.15449 169.0
[M+HCOO]- 364.15543 193.4
[M+CH3COO]- 378.17108 188.9
[M+Na-2H]- 340.13190 179.9
[M]+ 319.15668 182.9
[M]- 319.15778 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe