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]+ 273.127396 161.8
[M+Na]+ 295.109338 175.5
[M-H]- 271.112844 170.9
[M+NH4]+ 290.153943 176.7
[M+K]+ 311.083278 170.0
[M+H-H2O]+ 255.117380 153.6
[M+HCOO]- 317.118321 180.4
[M+CH3COO]- 331.133971 174.7
[M+Na-2H]- 293.094786 171.2
[M]+ 272.11957142 168.4
[M]- 272.12066858 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.