CID 3022239

Einecs 297-936-7

Structural Information

Molecular Formula
C43H45F23O11
SMILES
CC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(CC(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)O
InChI
InChI=1S/C43H45F23O11/c1-22(67)2-3-23(68)4-5-24(69)6-7-25(70)8-9-26(71)10-11-27(72)12-13-28(73)14-15-29(74)16-17-30(75)18-19-31(76)20-32(77)21-33(44,45)35(47,48)37(51,52)39(55,56)41(59,60)40(57,58)38(53,54)36(49,50)34(46,42(61,62)63)43(64,65)66/h32,77H,2-21H2,1H3
InChIKey
NFDIWGSYOGEYNO-UHFFFAOYSA-N
Compound name
33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,42,42,42-icosafluoro-31-hydroxy-41-(trifluoromethyl)dotetracontane-2,5,8,11,14,17,20,23,26,29-decone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1174.2594 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.2667 328.2
[M+Na]+ 1197.2486 331.0
[M-H]- 1173.2521 350.1
[M+NH4]+ 1192.2932 355.1
[M+K]+ 1213.2226 351.7
[M+H-H2O]+ 1157.2567 316.9
[M+HCOO]- 1219.2576 319.5
[M+CH3COO]- 1233.2733 312.6
[M+Na-2H]- 1195.2341 318.8
[M]+ 1174.2589 334.7
[M]- 1174.2599 334.7
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.