PubChemLite - Voruciclib (C22H19ClF3NO5)

Structural Information

Molecular Formula

SMILES

CN1CC[C@H]([C@@H]1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=C(C=C(C=C4)C(F)(F)F)Cl)O)O

InChI

InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1

InChIKey

MRPGRAKIAJJGMM-OCCSQVGLSA-N

Compound name

2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-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]+	470.09768	207.7
[M+Na]+	492.07962	218.9
[M-H]-	468.08312	211.6
[M+NH4]+	487.12422	215.8
[M+K]+	508.05356	212.2
[M+H-H2O]+	452.08766	198.3
[M+HCOO]-	514.08860	213.1
[M+CH3COO]-	528.10425	228.9
[M+Na-2H]-	490.06507	204.5
[M]+	469.08985	208.4
[M]-	469.09095	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.09768

207.7

[M+Na]+

492.07962

218.9

[M-H]-

468.08312

211.6

[M+NH4]+

487.12422

215.8

[M+K]+

508.05356

212.2

[M+H-H2O]+

452.08766

198.3

[M+HCOO]-

514.08860

213.1

[M+CH3COO]-

528.10425

228.9

[M+Na-2H]-

490.06507

204.5

[M]+

469.08985

208.4

[M]-

469.09095

208.4

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

Voruciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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