CID 44257122

7,8-(2,2-dimethylpyrano)-3,4'-dihydroxy-5-methoxyflavan

Structural Information

Molecular Formula
C21H22O5
SMILES
CC1(C=CC2=C3C(=C(C=C2O1)OC)C[C@@H]([C@H](O3)C4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C21H22O5/c1-21(2)9-8-14-18(26-21)11-17(24-3)15-10-16(23)19(25-20(14)15)12-4-6-13(22)7-5-12/h4-9,11,16,19,22-23H,10H2,1-3H3/t16-,19+/m0/s1
InChIKey
LSOMOCKNPBFMAK-QFBILLFUSA-N
Compound name
(2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14673 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 184.0
[M+Na]+ 377.13595 192.7
[M-H]- 353.13945 191.6
[M+NH4]+ 372.18055 197.3
[M+K]+ 393.10989 190.8
[M+H-H2O]+ 337.14399 175.6
[M+HCOO]- 399.14493 196.9
[M+CH3COO]- 413.16058 194.3
[M+Na-2H]- 375.12140 188.9
[M]+ 354.14618 186.3
[M]- 354.14728 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.