CID 124966

Dioscoretine

Structural Information

Molecular Formula
C13H23NO3
SMILES
C[C@H](CC(=O)O)CC1(C[C@H]2CC[C@@H]1CN2C)O
InChI
InChI=1S/C13H23NO3/c1-9(5-12(15)16)6-13(17)7-11-4-3-10(13)8-14(11)2/h9-11,17H,3-8H2,1-2H3,(H,15,16)/t9-,10-,11-,13?/m1/s1
InChIKey
YWVYEZNFPRWGMM-RUPPFBPSSA-N
Compound name
(3S)-4-[(1R,4R)-5-hydroxy-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

241.1678 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.17508 161.0
[M+Na]+ 264.15702 164.0
[M-H]- 240.16052 153.2
[M+NH4]+ 259.20162 182.2
[M+K]+ 280.13096 161.7
[M+H-H2O]+ 224.16506 156.6
[M+HCOO]- 286.16600 165.8
[M+CH3COO]- 300.18165 195.1
[M+Na-2H]- 262.14247 167.5
[M]+ 241.16725 161.6
[M]- 241.16835 161.6
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