CID 44257095

Phyllocoumarin

Structural Information

Molecular Formula
C18H14O7
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC3=C2C=CC(=O)O3)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C18H14O7/c19-11-3-1-8(5-13(11)21)17-14(22)6-10-12(20)7-15-9(18(10)25-17)2-4-16(23)24-15/h1-5,7,14,17,19-22H,6H2/t14-,17+/m0/s1
InChIKey
JXVQELAURPRTFD-WMLDXEAASA-N
Compound name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.07394 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08122 174.7
[M+Na]+ 365.06316 184.2
[M-H]- 341.06666 180.6
[M+NH4]+ 360.10776 185.0
[M+K]+ 381.03710 182.2
[M+H-H2O]+ 325.07120 166.8
[M+HCOO]- 387.07214 187.4
[M+CH3COO]- 401.08779 185.1
[M+Na-2H]- 363.04861 179.9
[M]+ 342.07339 176.3
[M]- 342.07449 176.3
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

No patent data available for this compound.