CID 156317

68162-13-0

Structural Information

Molecular Formula
C20H18O2
SMILES
CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=C[C@@H]([C@H]3O)O
InChI
InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1
InChIKey
YZIIKMBFHLJAFT-ICSRJNTNSA-N
Compound name
(3S,4S)-7,12-dimethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

7
Patents

290.13068 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13796 166.2
[M+Na]+ 313.11990 177.2
[M-H]- 289.12340 171.0
[M+NH4]+ 308.16450 184.4
[M+K]+ 329.09384 170.4
[M+H-H2O]+ 273.12794 159.1
[M+HCOO]- 335.12888 183.4
[M+CH3COO]- 349.14453 178.0
[M+Na-2H]- 311.10535 172.6
[M]+ 290.13013 167.5
[M]- 290.13123 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.