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

1
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

patents stripe