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

4
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

literature stripe

Patent stripe

patents stripe