CID 47327

Benzo(a)pyrene-11,12-diol, 11,12-dihydro-, cis-

Structural Information

Molecular Formula
C20H14O2
SMILES
C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2[C@@H]([C@@H](C5=CC=C4)O)O
InChI
InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20+/m1/s1
InChIKey
SGHZUKBSLLOHPU-UXHICEINSA-N
Compound name
(11S,12R)-11,12-dihydrobenzo[a]pyrene-11,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

286.09937 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10665 162.9
[M+Na]+ 309.08859 172.7
[M-H]- 285.09209 166.8
[M+NH4]+ 304.13319 181.9
[M+K]+ 325.06253 165.8
[M+H-H2O]+ 269.09663 154.9
[M+HCOO]- 331.09757 178.3
[M+CH3COO]- 345.11322 174.2
[M+Na-2H]- 307.07404 172.6
[M]+ 286.09882 164.6
[M]- 286.09992 164.6
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