CID 138394640

417715-98-1

Structural Information

Molecular Formula
C44H36F34N2O2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=N[C@@H]2CCCCC2N=CC3=C(C(=CC(=C3)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)C(C)(C)C)O)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
InChI
InChI=1S/C44H36F34N2O2/c1-27(2,3)21-13-19(29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)11-17(25(21)81)15-79-23-9-7-8-10-24(23)80-16-18-12-20(14-22(26(18)82)28(4,5)6)30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h11-16,23-24,81-82H,7-10H2,1-6H3/t23-,24?/m1/s1
InChIKey
JLYAJKMTSYBUFR-MIHMCVIASA-N
Compound name
2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1270.2234 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1271.2307 284.3
[M+Na]+ 1293.2126 287.4
[M-H]- 1269.2161 299.7
[M+NH4]+ 1288.2572 296.6
[M+K]+ 1309.1866 302.2
[M+H-H2O]+ 1253.2207 270.8
[M+HCOO]- 1315.2216 299.8
[M+CH3COO]- 1329.2373 303.6
[M+Na-2H]- 1291.1981 282.9
[M]+ 1270.2229 280.1
[M]- 1270.2239 280.1
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.