CID 10832495

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

Structural Information

Molecular Formula
C17H30O6S
SMILES
C=CCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C17H30O6S/c1-2-3-4-5-6-7-8-9-10-11-24-17-14(20)12(18)13(19)15(23-17)16(21)22/h2,12-15,17-20H,1,3-11H2,(H,21,22)/t12-,13-,14+,15-,17-/m0/s1
InChIKey
WVLDJCJMZXNVCU-JBXGNFEISA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-undec-10-enylsulfanyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1763 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18358 185.9
[M+Na]+ 385.16552 187.9
[M-H]- 361.16902 182.9
[M+NH4]+ 380.21012 195.0
[M+K]+ 401.13946 183.7
[M+H-H2O]+ 345.17356 179.6
[M+HCOO]- 407.17450 191.8
[M+CH3COO]- 421.19015 207.4
[M+Na-2H]- 383.15097 180.5
[M]+ 362.17575 187.9
[M]- 362.17685 187.9
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.