CID 40086

51689-89-5

Structural Information

Molecular Formula

C₂₀H₁₄O₂

SMILES

C1=CC=C2C3=C4C(=CC2=C1)[C@@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O

InChI

InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1

InChIKey

OYOQHRXJXXTZII-UXHICEINSA-N

Compound name

(4R,5S)-4,5-dihydrobenzo[a]pyrene-4,5-diol

Related CIDs

2D Structure

compound 2d structure

2
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