PubChemLite - 153182-50-4 (C35H32F6N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(F)(F)F)CC4=CC(=CC=C4)C(F)(F)F)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C35H32F6N2O3/c36-34(37,38)27-15-7-13-25(17-27)21-42-29(19-23-9-3-1-4-10-23)31(44)32(45)30(20-24-11-5-2-6-12-24)43(33(42)46)22-26-14-8-16-28(18-26)35(39,40)41/h1-18,29-32,44-45H,19-22H2/t29-,30-,31+,32+/m1/s1

InChIKey

DVAMPQUOHXJGKH-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazepan-2-one

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]+	643.23898	252.3
[M+Na]+	665.22092	256.7
[M-H]-	641.22442	255.4
[M+NH4]+	660.26552	248.8
[M+K]+	681.19486	252.8
[M+H-H2O]+	625.22896	235.1
[M+HCOO]-	687.22990	254.3
[M+CH3COO]-	701.24555	260.2
[M+Na-2H]-	663.20637	245.9
[M]+	642.23115	240.6
[M]-	642.23225	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.23898

252.3

[M+Na]+

665.22092

256.7

[M-H]-

641.22442

255.4

[M+NH4]+

660.26552

248.8

[M+K]+

681.19486

252.8

[M+H-H2O]+

625.22896

235.1

[M+HCOO]-

687.22990

254.3

[M+CH3COO]-

701.24555

260.2

[M+Na-2H]-

663.20637

245.9

[M]+

642.23115

240.6

[M]-

642.23225

240.6

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

153182-50-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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