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

1
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

patents stripe