CID 37455

36504-65-1

Structural Information

Molecular Formula
C20H12O
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC6C5O6)C=C2
InChI
InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H
InChIKey
OLLMQFHYRYHKTD-UHFFFAOYSA-N
Compound name
6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

18
Patents

268.0888 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.096076 156.5
[M+Na]+ 291.078018 169.1
[M-H]- 267.081524 164.5
[M+NH4]+ 286.122623 172.1
[M+K]+ 307.051958 163.4
[M+H-H2O]+ 251.086060 147.2
[M+HCOO]- 313.087001 173.2
[M+CH3COO]- 327.102651 168.9
[M+Na-2H]- 289.063466 168.8
[M]+ 268.08825142 163.1
[M]- 268.08934858 163.1
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