CID 87082554

1-[4-[(2r,5r)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)-1-pyrrolidinyl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine

Structural Information

Molecular Formula
C33H25Cl2F5N4O4
SMILES
C1C[C@@H](N([C@H]1C2=CC(=C(C=C2F)Cl)[N+](=O)[O-])C3=CC(=C(C(=C3)F)N4CCC(CC4)C5=CC=C(C=C5)F)F)C6=CC(=C(C=C6F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C33H25Cl2F5N4O4/c34-23-15-25(37)21(13-31(23)43(45)46)29-5-6-30(22-14-32(44(47)48)24(35)16-26(22)38)42(29)20-11-27(39)33(28(40)12-20)41-9-7-18(8-10-41)17-1-3-19(36)4-2-17/h1-4,11-16,18,29-30H,5-10H2/t29-,30-/m1/s1
InChIKey
YWCSLDTWFXGGDT-LOYHVIPDSA-N
Compound name
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

706.1173 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.12458 269.0
[M+Na]+ 729.10652 271.0
[M-H]- 705.11002 275.3
[M+NH4]+ 724.15112 264.2
[M+K]+ 745.08046 253.8
[M+H-H2O]+ 689.11456 258.6
[M+HCOO]- 751.11550 267.7
[M+CH3COO]- 765.13115 265.1
[M+Na-2H]- 727.09197 259.5
[M]+ 706.11675 260.8
[M]- 706.11785 260.8
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

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