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]+ 1519.2405 321.2
[M+Na]+ 1541.2224 320.9
[M-H]- 1517.2259 331.1
[M+NH4]+ 1536.2670 328.5
[M+K]+ 1557.1964 333.0
[M+H-H2O]+ 1501.2305 312.7
[M+HCOO]- 1563.2314 326.9
[M+CH3COO]- 1577.2471 280.1
[M+Na-2H]- 1539.2079 321.6
[M]+ 1518.2327 309.7
[M]- 1518.2337 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.