PubChemLite - L-768673 (C27H18F9N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=N[C@H](C(=O)N(C3=CC=CC=C32)CC(F)(F)F)NC(=O)CC4=C(C=C(C=C4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C27H18F9N3O2/c28-25(29,30)14-39-20-9-5-4-8-18(20)22(15-6-2-1-3-7-15)38-23(24(39)41)37-21(40)12-16-10-11-17(26(31,32)33)13-19(16)27(34,35)36/h1-11,13,23H,12,14H2,(H,37,40)/t23-/m1/s1

InChIKey

VVCYJFVTVHMTBV-HSZRJFAPSA-N

Compound name

2-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]acetamide

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]+	588.13283	224.4
[M+Na]+	610.11477	232.8
[M-H]-	586.11827	223.2
[M+NH4]+	605.15937	225.9
[M+K]+	626.08871	229.8
[M+H-H2O]+	570.12281	207.8
[M+HCOO]-	632.12375	228.1
[M+CH3COO]-	646.13940	254.5
[M+Na-2H]-	608.10022	224.1
[M]+	587.12500	212.3
[M]-	587.12610	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.13283

224.4

[M+Na]+

610.11477

232.8

[M-H]-

586.11827

223.2

[M+NH4]+

605.15937

225.9

[M+K]+

626.08871

229.8

[M+H-H2O]+

570.12281

207.8

[M+HCOO]-

632.12375

228.1

[M+CH3COO]-

646.13940

254.5

[M+Na-2H]-

608.10022

224.1

[M]+

587.12500

212.3

[M]-

587.12610

212.3

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

L-768673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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