CID 5287739

1,2,3-trihydroxy-1,2,3,4-tetrahydrobenzo[a]pyrene

Structural Information

Molecular Formula
C20H16O3
SMILES
C1[C@H]([C@H]([C@@H](C2=C1C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)O)O)O
InChI
InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
InChIKey
GFANZDFKCCJYRF-NSISKUIASA-N
Compound name
(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.10995 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11723 167.3
[M+Na]+ 327.09917 176.3
[M-H]- 303.10267 169.8
[M+NH4]+ 322.14377 185.0
[M+K]+ 343.07311 169.7
[M+H-H2O]+ 287.10721 159.7
[M+HCOO]- 349.10815 179.8
[M+CH3COO]- 363.12380 177.5
[M+Na-2H]- 325.08462 175.2
[M]+ 304.10940 167.8
[M]- 304.11050 167.8
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.