CID 10807539

(2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-undec-10-enoxy-tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C17H30O7
SMILES
C=CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-11-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h2,12-15,17-20H,1,3-11H2,(H,21,22)/t12-,13-,14+,15-,17+/m0/s1
InChIKey
WESFOLHHBFLEBK-KSXIZUIISA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.19916 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.20644 183.1
[M+Na]+ 369.18838 185.6
[M-H]- 345.19188 180.4
[M+NH4]+ 364.23298 192.4
[M+K]+ 385.16232 183.3
[M+H-H2O]+ 329.19642 176.6
[M+HCOO]- 391.19736 194.3
[M+CH3COO]- 405.21301 206.1
[M+Na-2H]- 367.17383 179.9
[M]+ 346.19861 184.6
[M]- 346.19971 184.6
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.