CID 152023

7,8-dihydroxy-9,10-epoxy-benzo[a]pyrene

Structural Information

Molecular Formula
C20H10O3
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6=C(O6)C(=C5O)O)C=C2
InChI
InChI=1S/C20H10O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,21-22H
InChIKey
DDBQMRHLXNECKQ-UHFFFAOYSA-N
Compound name
4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),3(5),6,9,11,13(21),14,16,18-decaene-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.063 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07028 163.1
[M+Na]+ 321.05222 178.8
[M-H]- 297.05572 170.4
[M+NH4]+ 316.09682 176.9
[M+K]+ 337.02616 172.6
[M+H-H2O]+ 281.06026 154.7
[M+HCOO]- 343.06120 180.9
[M+CH3COO]- 357.07685 175.8
[M+Na-2H]- 319.03767 176.3
[M]+ 298.06245 174.3
[M]- 298.06355 174.3
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

No patent data available for this compound.