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]+ 362.144546 176.3
[M+Na]+ 384.126488 182.6
[M-H]- 360.129994 175.5
[M+NH4]+ 379.171093 183.3
[M+K]+ 400.100428 180.8
[M+H-H2O]+ 344.134530 164.7
[M+HCOO]- 406.135471 181.7
[M+CH3COO]- 420.151121 215.0
[M+Na-2H]- 382.111936 172.9
[M]+ 361.13672142 168.3
[M]- 361.13781858 168.3
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.