CID 16678087

Bnc-105p free acid

Structural Information

Molecular Formula
C20H21O10P
SMILES
CC1=C(C2=C(O1)C(=C(C=C2)OC)OP(=O)(O)O)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)
InChIKey
MYDHDVLPMRNDAZ-UHFFFAOYSA-N
Compound name
[6-methoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

219
Patents

452.08722 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09450 198.9
[M+Na]+ 475.07644 207.4
[M-H]- 451.07994 205.2
[M+NH4]+ 470.12104 208.5
[M+K]+ 491.05038 209.2
[M+H-H2O]+ 435.08448 189.4
[M+HCOO]- 497.08542 223.1
[M+CH3COO]- 511.10107 230.2
[M+Na-2H]- 473.06189 198.7
[M]+ 452.08667 212.9
[M]- 452.08777 212.9
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