CID 432277

T4tug0wr8v

Structural Information

Molecular Formula
C30H34F6N2O
SMILES
CCCCN(CCCC)CCC(C1=CC(=NC(=C1)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C30H34F6N2O/c1-3-5-16-38(17-6-4-2)18-15-28(39)23-19-26(21-7-11-24(12-8-21)29(31,32)33)37-27(20-23)22-9-13-25(14-10-22)30(34,35)36/h7-14,19-20,28,39H,3-6,15-18H2,1-2H3
InChIKey
UUYJAPDCVNIBPT-UHFFFAOYSA-N
Compound name
1-[2,6-bis[4-(trifluoromethyl)phenyl]pyridin-4-yl]-3-(dibutylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

552.2575 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26478 237.4
[M+Na]+ 575.24672 241.6
[M-H]- 551.25022 236.6
[M+NH4]+ 570.29132 240.0
[M+K]+ 591.22066 233.3
[M+H-H2O]+ 535.25476 220.6
[M+HCOO]- 597.25570 245.3
[M+CH3COO]- 611.27135 255.9
[M+Na-2H]- 573.23217 232.6
[M]+ 552.25695 232.7
[M]- 552.25805 232.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe