CID 21676332

Hildgardtol b

Structural Information

Molecular Formula
C21H22O4
SMILES
CC1(C=CC2=C3C(=C(C=C2O1)OC)[C@@H](C[C@H](O3)C4=CC=CC=C4)O)C
InChI
InChI=1S/C21H22O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,15-16,22H,11H2,1-3H3/t15-,16+/m1/s1
InChIKey
REBMVOUERBNGPI-CVEARBPZSA-N
Compound name
(2S,4R)-5-methoxy-8,8-dimethyl-2-phenyl-3,4-dihydro-2H-pyrano[2,3-h]chromen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 180.5
[M+Na]+ 361.14102 188.9
[M-H]- 337.14452 189.1
[M+NH4]+ 356.18562 194.9
[M+K]+ 377.11496 186.9
[M+H-H2O]+ 321.14906 171.7
[M+HCOO]- 383.15000 194.8
[M+CH3COO]- 397.16565 191.3
[M+Na-2H]- 359.12647 186.2
[M]+ 338.15125 182.5
[M]- 338.15235 182.5
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.