CID 28681

Diospyrol

Structural Information

Molecular Formula
C22H18O4
SMILES
CC1=CC2=C(C(=C1)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4O)C)O)O
InChI
InChI=1S/C22H18O4/c1-11-7-13-3-5-15(21(25)19(13)17(23)9-11)16-6-4-14-8-12(2)10-18(24)20(14)22(16)26/h3-10,23-26H,1-2H3
InChIKey
ATGBDIJBTXFUFY-UHFFFAOYSA-N
Compound name
2-(1,8-dihydroxy-6-methylnaphthalen-2-yl)-6-methylnaphthalene-1,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

47
Patents

346.1205 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12778 181.7
[M+Na]+ 369.10972 193.1
[M-H]- 345.11322 186.9
[M+NH4]+ 364.15432 195.2
[M+K]+ 385.08366 186.4
[M+H-H2O]+ 329.11776 174.0
[M+HCOO]- 391.11870 198.3
[M+CH3COO]- 405.13435 192.4
[M+Na-2H]- 367.09517 185.1
[M]+ 346.11995 184.1
[M]- 346.12105 184.1
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