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 182.6
[M-H]- 360.12999 175.5
[M+NH4]+ 379.17109 183.3
[M+K]+ 400.10043 180.8
[M+H-H2O]+ 344.13453 164.7
[M+HCOO]- 406.13547 181.7
[M+CH3COO]- 420.15112 215.0
[M+Na-2H]- 382.11194 172.9
[M]+ 361.13672 168.3
[M]- 361.13782 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.