CID 9826770

Dpi-3290

Structural Information

Molecular Formula
C30H34FN3O2
SMILES
C[C@H]1CN([C@@H](CN1[C@H](C2=CC(=CC=C2)C(=O)N(C)C3=CC(=CC=C3)F)C4=CC(=CC=C4)O)C)CC=C
InChI
InChI=1S/C30H34FN3O2/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(35)17-24)23-9-6-11-25(16-23)30(36)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29,35H,1,15,19-20H2,2-4H3/t21-,22+,29-/m1/s1
InChIKey
LZXRQLIIMYJZDA-UETOGOEVSA-N
Compound name
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

227
Patents

487.26352 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.27080 225.3
[M+Na]+ 510.25274 238.2
[M+NH4]+ 505.29734 230.1
[M+K]+ 526.22668 230.0
[M-H]- 486.25624 231.1
[M+Na-2H]- 508.23819 232.5
[M]+ 487.26297 228.6
[M]- 487.26407 228.6
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