CID 44257164

4beta-hydroxyobovatachromene

Structural Information

Molecular Formula
C21H22O6
SMILES
CC1(C=CC2=C3C(=C(C=C2O1)OC)[C@@H]([C@@H]([C@H](O3)C4=CC=C(C=C4)O)O)O)C
InChI
InChI=1S/C21H22O6/c1-21(2)9-8-13-14(27-21)10-15(25-3)16-17(23)18(24)19(26-20(13)16)11-4-6-12(22)7-5-11/h4-10,17-19,22-24H,1-3H3/t17-,18-,19+/m0/s1
InChIKey
GUGLXICOVCCFRU-GBESFXJTSA-N
Compound name
(2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-h]chromene-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.14163 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 187.5
[M+Na]+ 393.13085 196.3
[M-H]- 369.13435 194.1
[M+NH4]+ 388.17545 199.6
[M+K]+ 409.10479 194.7
[M+H-H2O]+ 353.13889 179.4
[M+HCOO]- 415.13983 198.9
[M+CH3COO]- 429.15548 197.3
[M+Na-2H]- 391.11630 191.6
[M]+ 370.14108 190.0
[M]- 370.14218 190.0
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.