CID 138396342

Dtxsid30895582

Structural Information

Molecular Formula
C46H44F50
SMILES
C(CCCCCCCCCCCC(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)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
InChI
InChI=1S/C46H44F50/c47-23(48,25(51,52)27(55,56)29(59,60)31(63,64)33(67,68)35(71,72)37(75,76)39(79,80)41(83,84)43(87,88)45(91,92)93)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(49,50)26(53,54)28(57,58)30(61,62)32(65,66)34(69,70)36(73,74)38(77,78)40(81,82)42(85,86)44(89,90)46(94,95)96/h1-22H2
InChIKey
UJOWZAIRTQOZQR-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-pentacontafluorohexatetracontane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1546.2644 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1547.271676 324.5
[M+Na]+ 1569.253618 324.2
[M-H]- 1545.257124 334.3
[M+NH4]+ 1564.298223 331.9
[M+K]+ 1585.227558 336.3
[M+H-H2O]+ 1529.261660 316.0
[M+HCOO]- 1591.262601 330.1
[M+CH3COO]- 1605.278251 280.9
[M+Na-2H]- 1567.239066 324.6
[M]+ 1546.26385142 313.1
[M]- 1546.26494858 313.1
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.