PubChemLite - 647019-54-3 (C21H20ClNO5)

Structural Information

Molecular Formula

SMILES

CN1CC[C@H]([C@@H]1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O

InChI

InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1

InChIKey

QLUYMIVVAYRECT-OCCSQVGLSA-N

Compound name

2-(2-chlorophenyl)-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]+	402.11028	193.5
[M+Na]+	424.09222	203.8
[M-H]-	400.09572	201.0
[M+NH4]+	419.13682	204.1
[M+K]+	440.06616	197.8
[M+H-H2O]+	384.10026	186.2
[M+HCOO]-	446.10120	204.0
[M+CH3COO]-	460.11685	203.3
[M+Na-2H]-	422.07767	191.9
[M]+	401.10245	197.0
[M]-	401.10355	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.11028

193.5

[M+Na]+

424.09222

203.8

[M-H]-

400.09572

201.0

[M+NH4]+

419.13682

204.1

[M+K]+

440.06616

197.8

[M+H-H2O]+

384.10026

186.2

[M+HCOO]-

446.10120

204.0

[M+CH3COO]-

460.11685

203.3

[M+Na-2H]-

422.07767

191.9

[M]+

401.10245

197.0

[M]-

401.10355

197.0

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

647019-54-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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