CID 155053

Menisdaurin

Structural Information

Molecular Formula
C14H19NO7
SMILES
C1[C@@H](C=CC(=CC#N)[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/t8-,9-,10-,11-,12+,13-,14-/m1/s1
InChIKey
UTHVFIKQCUKKQW-IORQEQIJSA-N
Compound name
2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

313.11615 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12343 168.6
[M+Na]+ 336.10537 175.7
[M+NH4]+ 331.14997 169.1
[M+K]+ 352.07931 170.7
[M-H]- 312.10887 161.4
[M+Na-2H]- 334.09082 165.6
[M]+ 313.11560 166.1
[M]- 313.11670 166.1
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

No patent data available for this compound.