CID 10091252

Chembl484668

Structural Information

Molecular Formula
C17H35NO6S
SMILES
CCCCCCCCCC/C=C/C[C@H]([C@H]([C@H](CO)N)O)OS(=O)(=O)O
InChI
InChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23)/b12-11+/t15-,16+,17-/m0/s1
InChIKey
KZLMQHDECHRBBR-DIKSDDLMSA-N
Compound name
[(E,2S,3S,4R)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.2185 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22578 193.1
[M+Na]+ 404.20772 192.6
[M-H]- 380.21122 186.2
[M+NH4]+ 399.25232 193.3
[M+K]+ 420.18166 188.8
[M+H-H2O]+ 364.21576 186.1
[M+HCOO]- 426.21670 199.2
[M+CH3COO]- 440.23235 212.7
[M+Na-2H]- 402.19317 187.7
[M]+ 381.21795 196.7
[M]- 381.21905 196.7
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.