CID 13846650

Episappanol

Structural Information

Molecular Formula
C16H16O6
SMILES
C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16-/m1/s1
InChIKey
MPGFEHZDABUJFR-HZPDHXFCSA-N
Compound name
(3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

304.0947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 167.5
[M+Na]+ 327.08392 175.5
[M-H]- 303.08742 170.1
[M+NH4]+ 322.12852 181.1
[M+K]+ 343.05786 172.2
[M+H-H2O]+ 287.09196 161.3
[M+HCOO]- 349.09290 180.6
[M+CH3COO]- 363.10855 193.9
[M+Na-2H]- 325.06937 172.4
[M]+ 304.09415 166.2
[M]- 304.09525 166.2
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