CID 10046239

Chembl484667

Structural Information

Molecular Formula
C18H37NO6S
SMILES
CCCCCCCCCCC/C=C/C[C@H]([C@H]([C@H](CO)N)O)OS(=O)(=O)O
InChI
InChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)/b13-12+/t16-,17+,18-/m0/s1
InChIKey
XJZGUAOGZWCCNE-WZVLTGPMSA-N
Compound name
[(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.23416 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.24144 197.2
[M+Na]+ 418.22338 196.3
[M-H]- 394.22688 190.1
[M+NH4]+ 413.26798 197.0
[M+K]+ 434.19732 192.3
[M+H-H2O]+ 378.23142 190.0
[M+HCOO]- 440.23236 202.5
[M+CH3COO]- 454.24801 215.7
[M+Na-2H]- 416.20883 191.5
[M]+ 395.23361 201.2
[M]- 395.23471 201.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.