CID 16075395

Diphlorethohydroxycarmalol

Structural Information

Molecular Formula
C24H16O13
SMILES
C1=C(C=C(C=C1O)OC2=C(C3=C(C=C2O)OC4=C(C(=C(C=C4O3)OC5=C(C=C(C=C5O)O)O)O)O)O)O
InChI
InChI=1S/C24H16O13/c25-8-1-9(26)3-11(2-8)34-22-14(30)6-16-24(20(22)33)37-17-7-15(18(31)19(32)23(17)36-16)35-21-12(28)4-10(27)5-13(21)29/h1-7,25-33H
InChIKey
FGIOHPMUNJGQTO-UHFFFAOYSA-N
Compound name
7-(3,5-dihydroxyphenoxy)-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

32
Patents

512.0591 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.06638 218.6
[M+Na]+ 535.04832 225.4
[M-H]- 511.05182 215.5
[M+NH4]+ 530.09292 221.3
[M+K]+ 551.02226 219.8
[M+H-H2O]+ 495.05636 209.2
[M+HCOO]- 557.05730 223.6
[M+CH3COO]- 571.07295 228.0
[M+Na-2H]- 533.03377 239.0
[M]+ 512.05855 233.7
[M]- 512.05965 233.7
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