PubChemLite - Lixivaptan (C27H21ClFN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl

InChI

InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)

InChIKey

PPHTXRNHTVLQED-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

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]+	474.13793	212.1
[M+Na]+	496.11987	225.2
[M+NH4]+	491.16447	218.2
[M+K]+	512.09381	219.0
[M-H]-	472.12337	216.6
[M+Na-2H]-	494.10532	218.2
[M]+	473.13010	215.5
[M]-	473.13120	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.13793

212.1

[M+Na]+

496.11987

225.2

[M+NH4]+

491.16447

218.2

[M+K]+

512.09381

219.0

[M-H]-

472.12337

216.6

[M+Na-2H]-

494.10532

218.2

[M]+

473.13010

215.5

[M]-

473.13120

215.5

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

Lixivaptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe