CID 12778780

Trans-5,6-dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene

Structural Information

Molecular Formula
C20H18O2
SMILES
CC1=C2[C@@H]([C@H](C3=CC=CC=C3C2=C(C4=CC=CC=C14)C)O)O
InChI
InChI=1S/C20H18O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,19-22H,1-2H3/t19-,20-/m0/s1
InChIKey
SGVWCDYKBWRHKJ-PMACEKPBSA-N
Compound name
(5S,6S)-7,12-dimethyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13796 166.6
[M+Na]+ 313.11990 176.6
[M-H]- 289.12340 170.9
[M+NH4]+ 308.16450 184.6
[M+K]+ 329.09384 169.9
[M+H-H2O]+ 273.12794 159.5
[M+HCOO]- 335.12888 182.4
[M+CH3COO]- 349.14453 177.9
[M+Na-2H]- 311.10535 172.0
[M]+ 290.13013 166.5
[M]- 290.13123 166.5
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.