CID 5884740

Simmondsin

Structural Information

Molecular Formula
C16H25NO9
SMILES
COC1CC(/C(=C/C#N)/C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3-
InChIKey
KURSRHBVYUACKS-CLTKARDFSA-N
Compound name
(2E)-2-[2-hydroxy-3,4-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

2
Patents

375.15292 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16020 178.1
[M+Na]+ 398.14214 184.4
[M-H]- 374.14564 178.4
[M+NH4]+ 393.18674 185.2
[M+K]+ 414.11608 183.0
[M+H-H2O]+ 358.15018 166.1
[M+HCOO]- 420.15112 184.6
[M+CH3COO]- 434.16677 219.2
[M+Na-2H]- 396.12759 174.9
[M]+ 375.15237 172.0
[M]- 375.15347 172.0
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