CID 3010931

Prinsepiol

Structural Information

Molecular Formula
C20H22O8
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@]3(CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O
InChI
InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKey
IUWMJMIMXOEDKV-ZRNYENFQSA-N
Compound name
(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

390.13147 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13875 184.3
[M+Na]+ 413.12069 192.4
[M-H]- 389.12419 192.5
[M+NH4]+ 408.16529 199.0
[M+K]+ 429.09463 191.5
[M+H-H2O]+ 373.12873 180.2
[M+HCOO]- 435.12967 198.4
[M+CH3COO]- 449.14532 210.2
[M+Na-2H]- 411.10614 186.3
[M]+ 390.13092 188.4
[M]- 390.13202 188.4
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.