CID 24743936

Encukalner

Structural Information

Molecular Formula
C23H29FN2O
SMILES
CC1=CC(=CC(=C1NC(=O)CC(C)(C)C)C)N2CCC3=C(C2)C=CC(=C3)F
InChI
InChI=1S/C23H29FN2O/c1-15-10-20(11-16(2)22(15)25-21(27)13-23(3,4)5)26-9-8-17-12-19(24)7-6-18(17)14-26/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,25,27)
InChIKey
FJNPZKZPWVVSON-UHFFFAOYSA-N
Compound name
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

154
Patents

368.22638 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.23366 193.4
[M+Na]+ 391.21560 199.6
[M-H]- 367.21910 197.8
[M+NH4]+ 386.26020 205.7
[M+K]+ 407.18954 193.9
[M+H-H2O]+ 351.22364 183.5
[M+HCOO]- 413.22458 207.8
[M+CH3COO]- 427.24023 224.6
[M+Na-2H]- 389.20105 193.7
[M]+ 368.22583 191.5
[M]- 368.22693 191.5
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