CID 131752977

152141-43-0

Structural Information

Molecular Formula
C19H26O9
SMILES
COC(=O)CC(CCC#CC#CC(C=C)OC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C19H26O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,12-14,16-21,23-25H,1,6,8,10-11H2,2H3
InChIKey
UOPMCWHYLKOBAX-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodec-11-en-6,8-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.15768 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16496 185.2
[M+Na]+ 421.14690 191.1
[M-H]- 397.15040 183.0
[M+NH4]+ 416.19150 189.5
[M+K]+ 437.12084 188.8
[M+H-H2O]+ 381.15494 171.6
[M+HCOO]- 443.15588 185.4
[M+CH3COO]- 457.17153 227.2
[M+Na-2H]- 419.13235 179.4
[M]+ 398.15713 177.2
[M]- 398.15823 177.2
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.