CID 3022269

Einecs 297-946-1

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
2
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]+ 1890.919376 383.0
[M+Na]+ 1912.901318 383.0
[M-H]- 1888.904824 389.7
[M+NH4]+ 1907.945923 384.9
[M+K]+ 1928.875258 385.4
[M+H-H2O]+ 1872.909360 379.7
[M+HCOO]- 1934.910301 383.9
[M+CH3COO]- 1948.925951 259.5
[M+Na-2H]- 1910.886766 380.5
[M]+ 1889.91155142 368.3
[M]- 1889.91264858 368.3
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.