CID 194902

Hddfp

Structural Information

Molecular Formula
C23H27O10P
SMILES
CCCCCCOC1=C2C(=CC(=C1OC)OC)OC(=CC2=O)C3=CC(=C(C=C3)OP(=O)(O)O)O
InChI
InChI=1S/C23H27O10P/c1-4-5-6-7-10-31-23-21-16(25)12-18(32-19(21)13-20(29-2)22(23)30-3)14-8-9-17(15(24)11-14)33-34(26,27)28/h8-9,11-13,24H,4-7,10H2,1-3H3,(H2,26,27,28)
InChIKey
WHFSJKCACRWVPW-UHFFFAOYSA-N
Compound name
[4-(5-hexoxy-6,7-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

494.1342 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.14148 215.1
[M+Na]+ 517.12342 221.4
[M-H]- 493.12692 218.8
[M+NH4]+ 512.16802 220.3
[M+K]+ 533.09736 221.6
[M+H-H2O]+ 477.13146 203.1
[M+HCOO]- 539.13240 235.4
[M+CH3COO]- 553.14805 236.9
[M+Na-2H]- 515.10887 215.0
[M]+ 494.13365 226.6
[M]- 494.13475 226.6
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