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 163.2
[M+Na]+ 309.08859 181.7
[M+NH4]+ 304.13319 174.9
[M+K]+ 325.06253 171.3
[M-H]- 285.09209 168.4
[M+Na-2H]- 307.07404 169.7
[M]+ 286.09882 167.8
[M]- 286.09992 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

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Patent stripe

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