CID 10764857

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

Structural Information

Molecular Formula
C17H31NO9S
SMILES
C=CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)O)O)O
InChI
InChI=1S/C17H31NO9S/c1-2-3-4-5-6-7-8-9-10-13(19)18-14-16(21)15(20)12(27-17(14)22)11-26-28(23,24)25/h2,12,14-17,20-22H,1,3-11H2,(H,18,19)(H,23,24,25)/t12-,14-,15-,16-,17?/m1/s1
InChIKey
XEVZPSNWCZEBRA-JGOAXVPOSA-N
Compound name
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-(undec-10-enoylamino)oxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.17197 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17925 194.2
[M+Na]+ 448.16119 195.0
[M-H]- 424.16469 190.9
[M+NH4]+ 443.20579 199.8
[M+K]+ 464.13513 192.4
[M+H-H2O]+ 408.16923 187.3
[M+HCOO]- 470.17017 200.5
[M+CH3COO]- 484.18582 218.8
[M+Na-2H]- 446.14664 192.0
[M]+ 425.17142 197.7
[M]- 425.17252 197.7
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.