CID 10645361

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-undec-10-enoxy-tetrahydropyran-2-yl]methyl hydrogen sulfate

Structural Information

Molecular Formula
C17H32O9S
SMILES
C=CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)O
InChI
InChI=1S/C17H32O9S/c1-2-3-4-5-6-7-8-9-10-11-24-17-16(20)15(19)14(18)13(26-17)12-25-27(21,22)23/h2,13-20H,1,3-12H2,(H,21,22,23)/t13-,14-,15+,16-,17-/m1/s1
InChIKey
HLQKBXBXKKCLKW-NQNKBUKLSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1767 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18398 191.8
[M+Na]+ 435.16592 193.5
[M-H]- 411.16942 188.6
[M+NH4]+ 430.21052 198.5
[M+K]+ 451.13986 190.9
[M+H-H2O]+ 395.17396 185.3
[M+HCOO]- 457.17490 198.0
[M+CH3COO]- 471.19055 213.4
[M+Na-2H]- 433.15137 190.0
[M]+ 412.17615 197.6
[M]- 412.17725 197.6
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.