CID 5052385

2,8-dimethylnaphtho[3,2,1-kl]xanthene

Structural Information

Molecular Formula
C22H16O
SMILES
CC1=CC2=C(C=C1)OC3=CC=C(C4=CC5=CC=CC=C5C2=C34)C
InChI
InChI=1S/C22H16O/c1-13-7-9-19-18(11-13)21-16-6-4-3-5-15(16)12-17-14(2)8-10-20(23-19)22(17)21/h3-12H,1-2H3
InChIKey
WYVHNCGXVPMYQK-UHFFFAOYSA-N
Compound name
4,12-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

749
Patents

296.12012 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12740 168.2
[M+Na]+ 319.10934 179.5
[M-H]- 295.11284 176.1
[M+NH4]+ 314.15394 186.8
[M+K]+ 335.08328 173.8
[M+H-H2O]+ 279.11738 158.9
[M+HCOO]- 341.11832 186.1
[M+CH3COO]- 355.13397 180.7
[M+Na-2H]- 317.09479 178.2
[M]+ 296.11957 172.5
[M]- 296.12067 172.5
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

patents stripe