CID 3022269

93776-19-3

Structural Information

Molecular Formula
C38H9F70O4P
SMILES
C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(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)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(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)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C38H9F70O4P/c39-5(40,9(45,46)13(53,54)17(61,62)21(69,70)25(77,78)29(85,86)33(93,94)31(89,90)27(81,82)23(73,74)19(65,66)15(57,58)11(49,50)7(43,35(97,98)99)36(100,101)102)1-3-111-113(109,110)112-4-2-6(41,42)10(47,48)14(55,56)18(63,64)22(71,72)26(79,80)30(87,88)34(95,96)32(91,92)28(83,84)24(75,76)20(67,68)16(59,60)12(51,52)8(44,37(103,104)105)38(106,107)108/h1-4H2,(H,109,110)
InChIKey
QHIGFJQLSNDTTI-UHFFFAOYSA-N
Compound name
bis[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,18,18,18-dotriacontafluoro-17-(trifluoromethyl)octadecyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1889.9121 Da
Monoisotopic Mass

23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1890.9194 152.5
[M+Na]+ 1912.9013 152.5
[M+NH4]+ 1907.9459 152.5
[M+K]+ 1928.8753 152.5
[M-H]- 1888.9048 152.5
[M+Na-2H]- 1910.8868 152.5
[M]+ 1889.9116 152.5
[M]- 1889.9126 152.5
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.