CID 171118711

(2s,3r,4e,8e)-3-hydroxy-2-[methyl(stearoyl)amino]-4,8-octadecadien-1-yl hydrogen sulfate

Structural Information

Molecular Formula
C37H71NO6S
SMILES
CCCCCCCCCCCCCCCCCC(=O)N(C)[C@H](COS(=O)(=O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O
InChI
InChI=1S/C37H71NO6S/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-37(40)38(3)35(34-44-45(41,42)43)36(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h22,24,30,32,35-36,39H,4-21,23,25-29,31,33-34H2,1-3H3,(H,41,42,43)/b24-22+,32-30+/t35-,36-/m1/s1
InChIKey
RIMXVCHDYMWUNB-WLRZNKQFSA-N
Compound name
[(2R,3R,4E,8E)-3-hydroxy-2-[methyl(octadecanoyl)amino]octadeca-4,8-dienyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.5002 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.50748 270.1
[M+Na]+ 680.48942 274.5
[M-H]- 656.49292 260.9
[M+NH4]+ 675.53402 274.6
[M+K]+ 696.46336 277.4
[M+H-H2O]+ 640.49746 267.5
[M+HCOO]- 702.49840 268.5
[M+CH3COO]- 716.51405 272.3
[M+Na-2H]- 678.47487 252.7
[M]+ 657.49965 269.6
[M]- 657.50075 269.6
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.