PubChemLite - Bms-191095 (C22H21ClN4O2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C

InChI

InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)/t20-,21+/m0/s1

InChIKey

SMIKIPXIDLITMP-LEWJYISDSA-N

Compound name

(3R,4S)-4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

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]+	409.14258	199.2
[M+Na]+	431.12452	210.1
[M-H]-	407.12802	203.9
[M+NH4]+	426.16912	208.8
[M+K]+	447.09846	200.5
[M+H-H2O]+	391.13256	183.0
[M+HCOO]-	453.13350	207.5
[M+CH3COO]-	467.14915	206.3
[M+Na-2H]-	429.10997	199.3
[M]+	408.13475	195.2
[M]-	408.13585	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.14258

199.2

[M+Na]+

431.12452

210.1

[M-H]-

407.12802

203.9

[M+NH4]+

426.16912

208.8

[M+K]+

447.09846

200.5

[M+H-H2O]+

391.13256

183.0

[M+HCOO]-

453.13350

207.5

[M+CH3COO]-

467.14915

206.3

[M+Na-2H]-

429.10997

199.3

[M]+

408.13475

195.2

[M]-

408.13585

195.2

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

Bms-191095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe