CID 10646198

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

Structural Information

Molecular Formula
C17H32O8S2
SMILES
C=CCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)O
InChI
InChI=1S/C17H32O8S2/c1-2-3-4-5-6-7-8-9-10-11-26-17-16(20)15(19)14(18)13(25-17)12-24-27(21,22)23/h2,13-20H,1,3-12H2,(H,21,22,23)/t13-,14-,15+,16-,17+/m1/s1
InChIKey
VTIYYPFJGLAYOV-UUAJXVIYSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-undec-10-enylsulfanyloxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.15387 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16115 194.2
[M+Na]+ 451.14309 195.1
[M-H]- 427.14659 190.1
[M+NH4]+ 446.18769 200.2
[M+K]+ 467.11703 190.0
[M+H-H2O]+ 411.15113 187.7
[M+HCOO]- 473.15207 194.9
[M+CH3COO]- 487.16772 215.2
[M+Na-2H]- 449.12854 191.3
[M]+ 428.15332 198.9
[M]- 428.15442 198.9
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.