CID 131752979

142449-83-0

Structural Information

Molecular Formula
C17H22O8
SMILES
COC(=O)CCC#CC#CC(C=C)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C17H22O8/c1-3-11(8-6-4-5-7-9-13(19)23-2)24-17-16(22)15(21)14(20)12(10-18)25-17/h3,11-12,14-18,20-22H,1,7,9-10H2,2H3
InChIKey
AVPBONMPAMZUKG-UHFFFAOYSA-N
Compound name
methyl 8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-9-en-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.13147 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13875 176.4
[M+Na]+ 377.12069 183.6
[M-H]- 353.12419 175.3
[M+NH4]+ 372.16529 182.5
[M+K]+ 393.09463 180.8
[M+H-H2O]+ 337.12873 162.8
[M+HCOO]- 399.12967 178.4
[M+CH3COO]- 413.14532 222.5
[M+Na-2H]- 375.10614 172.3
[M]+ 354.13092 168.6
[M]- 354.13202 168.6
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

No patent data available for this compound.