CID 11452311

Gsk334429

Structural Information

Molecular Formula
C20H29F3N4O
SMILES
CC(C)N1CCCN(CC1)C(=O)C2CCN(CC2)C3=CN=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3
InChIKey
AHHPKVQYHXNBQN-UHFFFAOYSA-N
Compound name
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

398.22934 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.23662 189.6
[M+Na]+ 421.21856 191.4
[M-H]- 397.22206 189.5
[M+NH4]+ 416.26316 194.1
[M+K]+ 437.19250 190.6
[M+H-H2O]+ 381.22660 174.5
[M+HCOO]- 443.22754 193.3
[M+CH3COO]- 457.24319 221.6
[M+Na-2H]- 419.20401 186.2
[M]+ 398.22879 176.2
[M]- 398.22989 176.2
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