CID 498002

6,12b,12a-[1,1,3]propanetriyl-3h,4h-3a,10b-diazabenzo[7,8]cyclooct[1,2,3-cd]inden-11(12h)-one, 5,6-dihydro-, (6r,13r)-

Structural Information

Molecular Formula
C19H20N2O
SMILES
C1CC23CC(=O)N4C25[C@H]1[C@@H](CCN5CC=C3)C6=CC=CC=C64
InChI
InChI=1S/C19H20N2O/c22-17-12-18-8-3-10-20-11-7-13-14-4-1-2-5-16(14)21(17)19(18,20)15(13)6-9-18/h1-5,8,13,15H,6-7,9-12H2/t13-,15+,18?,19?/m0/s1
InChIKey
QIGPQWKGPHTVIF-YYQHOWSJSA-N
Compound name
(8R,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.15756 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16484 167.7
[M+Na]+ 315.14678 174.9
[M-H]- 291.15028 171.9
[M+NH4]+ 310.19138 191.7
[M+K]+ 331.12072 167.8
[M+H-H2O]+ 275.15482 156.8
[M+HCOO]- 337.15576 178.2
[M+CH3COO]- 351.17141 177.5
[M+Na-2H]- 313.13223 170.1
[M]+ 292.15701 163.5
[M]- 292.15811 163.5
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

No patent data available for this compound.