PubChemLite - Elinzanetant (C33H35F7N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO

InChI

InChI=1S/C33H35F7N4O3/c1-19-9-23(34)5-6-26(19)27-13-29(44-16-25-18-47-8-7-43(25)15-24(44)17-45)41-14-28(27)42(4)30(46)31(2,3)20-10-21(32(35,36)37)12-22(11-20)33(38,39)40/h5-6,9-14,24-25,45H,7-8,15-18H2,1-4H3/t24-,25-/m0/s1

InChIKey

DWRIJNIPBUFCQS-DQEYMECFSA-N

Compound name

N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	669.26705	266.2
[M+Na]+	691.24899	270.4
[M-H]-	667.25249	266.1
[M+NH4]+	686.29359	260.6
[M+K]+	707.22293	263.9
[M+H-H2O]+	651.25703	246.9
[M+HCOO]-	713.25797	261.0
[M+CH3COO]-	727.27362	276.2
[M+Na-2H]-	689.23444	260.1
[M]+	668.25922	255.5
[M]-	668.26032	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.26705

266.2

[M+Na]+

691.24899

270.4

[M-H]-

667.25249

266.1

[M+NH4]+

686.29359

260.6

[M+K]+

707.22293

263.9

[M+H-H2O]+

651.25703

246.9

[M+HCOO]-

713.25797

261.0

[M+CH3COO]-

727.27362

276.2

[M+Na-2H]-

689.23444

260.1

[M]+

668.25922

255.5

[M]-

668.26032

255.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Elinzanetant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe