CID 132520722

[(2r)-1-[(2r,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hexadecoxypropan-2-yl] hexadecanoate

Structural Information

Molecular Formula
C41H80O12S
SMILES
CCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49-33-35(34-50-41-39(45)40(53-54(46,47)48)38(44)36(32-42)52-41)51-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38-42,44-45H,3-34H2,1-2H3,(H,46,47,48)/t35-,36-,38+,39-,40+,41-/m1/s1
InChIKey
VJNZTCUJHBGUCY-WBDWMTBZSA-N
Compound name
[(2R)-1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hexadecoxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.53705 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.54433 293.4
[M+Na]+ 819.52627 290.6
[M-H]- 795.52977 282.8
[M+NH4]+ 814.57087 294.4
[M+K]+ 835.50021 294.3
[M+H-H2O]+ 779.53431 290.4
[M+HCOO]- 841.53525 300.3
[M+CH3COO]- 855.55090 287.2
[M+Na-2H]- 817.51172 269.5
[M]+ 796.53650 294.7
[M]- 796.53760 294.7
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.