CID 156600014

2-[1-[2-[1-[2-[2-[1-[2-[1-[2-(1-hydroxypropan-2-yloxy)propoxy]propan-2-yloxy]propoxy]propan-2-yloxymethyl]-2-[2-[1-[2-[1-(2-hydroxypropoxy)propan-2-yloxy]propoxy]propan-2-yloxy]propoxymethyl]butoxy]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol

Structural Information

Molecular Formula
C51H104O18
SMILES
CCC(COCC(C)OC(C)COCC(C)OC(C)COCC(C)O)(COC(C)COCC(C)OC(C)COCC(C)OC(C)CO)COC(C)COCC(C)OC(C)COCC(C)OC(C)CO
InChI
InChI=1S/C51H104O18/c1-17-51(33-61-32-50(16)69-49(15)31-60-30-46(12)66-43(9)23-55-20-36(2)54,34-62-39(5)21-56-26-44(10)67-47(13)28-58-24-41(7)64-37(3)18-52)35-63-40(6)22-57-27-45(11)68-48(14)29-59-25-42(8)65-38(4)19-53/h36-50,52-54H,17-35H2,1-16H3
InChIKey
FBVPNNDNZGULHH-UHFFFAOYSA-N
Compound name
2-[1-[2-[1-[2-[2-[1-[2-[1-[2-(1-hydroxypropan-2-yloxy)propoxy]propan-2-yloxy]propoxy]propan-2-yloxymethyl]-2-[2-[1-[2-[1-(2-hydroxypropoxy)propan-2-yloxy]propoxy]propan-2-yloxy]propoxymethyl]butoxy]propoxy]propan-2-yloxy]propoxy]propan-2-yloxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1004.7223 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.729576 355.6
[M+Na]+ 1027.711518 352.6
[M-H]- 1003.715024 359.0
[M+NH4]+ 1022.756123 380.2
[M+K]+ 1043.685458 367.5
[M+H-H2O]+ 987.719560 357.2
[M+HCOO]- 1049.720501 317.2
[M+CH3COO]- 1063.736151 321.3
[M+Na-2H]- 1025.696966 332.7
[M]+ 1004.72175142 371.7
[M]- 1004.72284858 371.7
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.