CID 138396341

Dtxsid70895581

Structural Information

Molecular Formula
C44H40F50
SMILES
C(CCCCCCCCCCC(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)CCCCCCCCCC(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
InChI
InChI=1S/C44H40F50/c45-21(46,23(49,50)25(53,54)27(57,58)29(61,62)31(65,66)33(69,70)35(73,74)37(77,78)39(81,82)41(85,86)43(89,90)91)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(47,48)24(51,52)26(55,56)28(59,60)30(63,64)32(67,68)34(71,72)36(75,76)38(79,80)40(83,84)42(87,88)44(92,93)94/h1-20H2
InChIKey
VEGRVJJJOBLZDZ-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,44-pentacontafluorotetratetracontane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1518.2332 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1519.240476 321.2
[M+Na]+ 1541.222418 320.9
[M-H]- 1517.225924 331.1
[M+NH4]+ 1536.267023 328.5
[M+K]+ 1557.196358 333.0
[M+H-H2O]+ 1501.230460 312.7
[M+HCOO]- 1563.231401 326.9
[M+CH3COO]- 1577.247051 280.1
[M+Na-2H]- 1539.207866 321.6
[M]+ 1518.23265142 309.7
[M]- 1518.23374858 309.7
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.