CID 6455586

Octadecanoic acid, 9,10-dibromo-, (dihydro-4-hydroxy-5-(hydroxymethyl)-2h-pyran-3,3,5(4h)-triyl)tris(methylene) ester

Structural Information

Molecular Formula
C63H114Br6O9
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)OCC1(COCC(C1O)(COC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)COC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)CO)Br)Br
InChI
InChI=1S/C63H114Br6O9/c1-4-7-10-13-19-28-37-52(64)55(67)40-31-22-16-25-34-43-58(71)76-49-62(46-70)47-75-48-63(61(62)74,50-77-59(72)44-35-26-17-23-32-41-56(68)53(65)38-29-20-14-11-8-5-2)51-78-60(73)45-36-27-18-24-33-42-57(69)54(66)39-30-21-15-12-9-6-3/h52-57,61,70,74H,4-51H2,1-3H3
InChIKey
AXCIDWKITJTKFF-UHFFFAOYSA-N
Compound name
[5,5-bis(9,10-dibromooctadecanoyloxymethyl)-4-hydroxy-3-(hydroxymethyl)oxan-3-yl]methyl 9,10-dibromooctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1488.3563 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1489.3636 365.1
[M+Na]+ 1511.3455 365.5
[M-H]- 1487.3490 364.4
[M+NH4]+ 1506.3901 366.4
[M+K]+ 1527.3195 366.7
[M+H-H2O]+ 1471.3536 365.3
[M+HCOO]- 1533.3545 363.8
[M+CH3COO]- 1547.3702 262.0
[M+Na-2H]- 1509.3310 363.0
[M]+ 1488.3558 364.9
[M]- 1488.3568 364.9
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.