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]+ 341.123076 174.5
[M+Na]+ 363.105018 182.0
[M-H]- 339.108524 172.8
[M+NH4]+ 358.149623 180.6
[M+K]+ 379.078958 178.5
[M+H-H2O]+ 323.113060 161.1
[M+HCOO]- 385.114001 176.5
[M+CH3COO]- 399.129651 218.7
[M+Na-2H]- 361.090466 171.2
[M]+ 340.11525142 165.8
[M]- 340.11634858 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.