CID 177394051

(2s,3s,4r,5r)-2-(dimethylarsorylmethyl)-4-methoxy-5-[(e)-3,7,11,15-tetramethylhexadec-2-enoxy]oxolan-3-ol

Structural Information

Molecular Formula
C28H55AsO5
SMILES
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO[C@H]1[C@@H]([C@@H]([C@H](O1)C[As](=O)(C)C)O)OC)/C
InChI
InChI=1S/C28H55AsO5/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)18-19-33-28-27(32-8)26(30)25(34-28)20-29(6,7)31/h18,21-23,25-28,30H,9-17,19-20H2,1-8H3/b24-18+/t22?,23?,25-,26-,27-,28-/m1/s1
InChIKey
DERBZIOJEXWVSK-HGEPQFIESA-N
Compound name
(2S,3S,4R,5R)-2-(dimethylarsorylmethyl)-4-methoxy-5-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.32654 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.33382 242.7
[M+Na]+ 569.31576 241.0
[M-H]- 545.31926 242.0
[M+NH4]+ 564.36036 245.2
[M+K]+ 585.28970 238.8
[M+H-H2O]+ 529.32380 235.7
[M+HCOO]- 591.32474 249.2
[M+CH3COO]- 605.34039 246.1
[M+Na-2H]- 567.30121 230.8
[M]+ 546.32599 250.3
[M]- 546.32709 250.3
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.