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: 5
Patents: 286.09937 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.106646	162.9
[M+Na]+	309.088588	172.7
[M-H]-	285.092094	166.8
[M+NH4]+	304.133193	181.9
[M+K]+	325.062528	165.8
[M+H-H2O]+	269.096630	154.9
[M+HCOO]-	331.097571	178.3
[M+CH3COO]-	345.113221	174.2
[M+Na-2H]-	307.074036	172.6
[M]+	286.09882142	164.6
[M]-	286.09991858	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe