CID 5375609

De-o-methylsimmondsin

Structural Information

Molecular Formula
C15H23NO9
SMILES
COC1C(CC(/C(=C/C#N)/C1O)OC2C(C(C(C(O2)CO)O)O)O)O
InChI
InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3/b6-2-
InChIKey
SDYUFOBSNZFKRM-KXFIGUGUSA-N
Compound name
(2E)-2-[2,4-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

361.13727 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14455 176.3
[M+Na]+ 384.12649 181.6
[M+NH4]+ 379.17109 175.2
[M+K]+ 400.10043 178.4
[M-H]- 360.12999 167.7
[M+Na-2H]- 382.11194 170.8
[M]+ 361.13672 173.0
[M]- 361.13782 173.0
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.