PubChemLite - 8-hydroxy-5-[(1r)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1h)-one (C23H28N2O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)OCCCS

InChI

InChI=1S/C23H28N2O5S/c1-29-21-13-15(3-7-20(21)30-11-2-12-31)9-10-24-14-19(27)16-4-6-18(26)23-17(16)5-8-22(28)25-23/h3-8,13,19,24,26-27,31H,2,9-12,14H2,1H3,(H,25,28)/t19-/m0/s1

InChIKey

WAQRESHSGHIXBV-IBGZPJMESA-N

Compound name

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethylamino]ethyl]-1H-quinolin-2-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]+	445.17918	202.9
[M+Na]+	467.16112	207.8
[M-H]-	443.16462	204.5
[M+NH4]+	462.20572	209.8
[M+K]+	483.13506	201.4
[M+H-H2O]+	427.16916	193.7
[M+HCOO]-	489.17010	214.0
[M+CH3COO]-	503.18575	227.6
[M+Na-2H]-	465.14657	203.0
[M]+	444.17135	208.1
[M]-	444.17245	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.17918

202.9

[M+Na]+

467.16112

207.8

[M-H]-

443.16462

204.5

[M+NH4]+

462.20572

209.8

[M+K]+

483.13506

201.4

[M+H-H2O]+

427.16916

193.7

[M+HCOO]-

489.17010

214.0

[M+CH3COO]-

503.18575

227.6

[M+Na-2H]-

465.14657

203.0

[M]+

444.17135

208.1

[M]-

444.17245

208.1

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

8-hydroxy-5-[(1r)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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