CID 11988716

Elephantorrhizol

Structural Information

Molecular Formula
C15H14O8
SMILES
C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)O)O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1
InChIKey
PONGJRZSHJPTOF-LKFCYVNXSA-N
Compound name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,6,7,8-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

322.06888 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07616 169.6
[M+Na]+ 345.05810 178.0
[M-H]- 321.06160 170.3
[M+NH4]+ 340.10270 179.4
[M+K]+ 361.03204 175.2
[M+H-H2O]+ 305.06614 163.3
[M+HCOO]- 367.06708 180.0
[M+CH3COO]- 381.08273 197.3
[M+Na-2H]- 343.04355 170.9
[M]+ 322.06833 168.2
[M]- 322.06943 168.2
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