CID 41322

7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol

Structural Information

Molecular Formula
C20H14O3
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2
InChI
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H
InChIKey
DQEPMTIXHXSFOR-UHFFFAOYSA-N
Compound name
4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1233
References

2658
Patents

302.0943 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10158 163.1
[M+Na]+ 325.08352 175.2
[M-H]- 301.08702 168.8
[M+NH4]+ 320.12812 176.4
[M+K]+ 341.05746 169.3
[M+H-H2O]+ 285.09156 154.9
[M+HCOO]- 347.09250 175.5
[M+CH3COO]- 361.10815 174.1
[M+Na-2H]- 323.06897 173.0
[M]+ 302.09375 169.1
[M]- 302.09485 169.1
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

patents stripe