PubChemLite - Chembl335455 (C22H17ClN2O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCO6)CCl)O

InChI

InChI=1S/C22H17ClN2O6/c1-2-22(28)14-4-16-19-12(7-25(16)20(26)13(14)8-29-21(22)27)11(6-23)10-3-17-18(31-9-30-17)5-15(10)24-19/h3-5,28H,2,6-9H2,1H3/t22-/m0/s1

InChIKey

FGIXZILUSHAOJP-QFIPXVFZSA-N

Compound name

(5S)-14-(chloromethyl)-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

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]+	441.08478	199.0
[M+Na]+	463.06672	212.0
[M-H]-	439.07022	206.2
[M+NH4]+	458.11132	212.7
[M+K]+	479.04066	208.5
[M+H-H2O]+	423.07476	192.2
[M+HCOO]-	485.07570	204.1
[M+CH3COO]-	499.09135	209.0
[M+Na-2H]-	461.05217	200.9
[M]+	440.07695	208.0
[M]-	440.07805	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08478

199.0

[M+Na]+

463.06672

212.0

[M-H]-

439.07022

206.2

[M+NH4]+

458.11132

212.7

[M+K]+

479.04066

208.5

[M+H-H2O]+

423.07476

192.2

[M+HCOO]-

485.07570

204.1

[M+CH3COO]-

499.09135

209.0

[M+Na-2H]-

461.05217

200.9

[M]+

440.07695

208.0

[M]-

440.07805

208.0

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

Chembl335455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe