CID 171119597

Chuanxiongoside a

Structural Information

Molecular Formula
C16H20O8
SMILES
C(CC(=O)O)C#CC#C/C=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C16H20O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h5,7,11,13-17,20-22H,6,8-10H2,(H,18,19)/b7-5-/t11-,13-,14+,15-,16-/m1/s1
InChIKey
OEFUSTCDLNBWLI-XRIQKJLKSA-N
Compound name
(Z)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1158 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12308 174.5
[M+Na]+ 363.10502 182.0
[M-H]- 339.10852 172.8
[M+NH4]+ 358.14962 180.6
[M+K]+ 379.07896 178.5
[M+H-H2O]+ 323.11306 161.1
[M+HCOO]- 385.11400 176.5
[M+CH3COO]- 399.12965 218.7
[M+Na-2H]- 361.09047 171.2
[M]+ 340.11525 165.8
[M]- 340.11635 165.8
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.