CID 162396629

Dtxsid101032728

Structural Information

Molecular Formula
C57H90F25NO5S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCCC)S(=O)(=O)C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C57H90F25NO5S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-45(85)88-43-44(84)42-83(41-39-8-6-4-2)89(86,87)57(81,82)55(76,77)53(72,73)51(68,69)49(64,65)47(60,61)46(58,59)48(62,63)50(66,67)52(70,71)54(74,75)56(78,79)80/h44,84H,3-43H2,1-2H3
InChIKey
ZIQKESKEEHSYTO-UHFFFAOYSA-N
Compound name
[3-[hexyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonyl)amino]-2-hydroxypropyl] hexatriacontanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1375.614 Da
Monoisotopic Mass

27.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1376.6213 340.1
[M+Na]+ 1398.6032 337.7
[M-H]- 1374.6067 347.0
[M+NH4]+ 1393.6478 355.9
[M+K]+ 1414.5772 363.1
[M+H-H2O]+ 1358.6113 323.4
[M+HCOO]- 1420.6122 340.2
[M+CH3COO]- 1434.6279 335.4
[M+Na-2H]- 1396.5887 326.1
[M]+ 1375.6135 344.4
[M]- 1375.6145 344.4
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.