CID 53297434

1a,11b-dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene

Structural Information

Molecular Formula
C20H16O
SMILES
CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC5C3O5
InChI
InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3
InChIKey
UZKWBBZEYBCHIN-UHFFFAOYSA-N
Compound name
12,19-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),3,9,11,13,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.12012 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12740 161.8
[M+Na]+ 295.10934 175.5
[M-H]- 271.11284 170.9
[M+NH4]+ 290.15394 176.7
[M+K]+ 311.08328 170.0
[M+H-H2O]+ 255.11738 153.6
[M+HCOO]- 317.11832 180.4
[M+CH3COO]- 331.13397 174.7
[M+Na-2H]- 293.09479 171.2
[M]+ 272.11957 168.4
[M]- 272.12067 168.4
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.