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]+	445.179176	202.9
[M+Na]+	467.161118	207.8
[M-H]-	443.164624	204.5
[M+NH4]+	462.205723	209.8
[M+K]+	483.135058	201.4
[M+H-H2O]+	427.169160	193.7
[M+HCOO]-	489.170101	214.0
[M+CH3COO]-	503.185751	227.6
[M+Na-2H]-	465.146566	203.0
[M]+	444.17135142	208.1
[M]-	444.17244858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.179176

202.9

[M+Na]+

467.161118

207.8

[M-H]-

443.164624

204.5

[M+NH4]+

462.205723

209.8

[M+K]+

483.135058

201.4

[M+H-H2O]+

427.169160

193.7

[M+HCOO]-

489.170101

214.0

[M+CH3COO]-

503.185751

227.6

[M+Na-2H]-

465.146566

203.0

[M]+

444.17135142

208.1

[M]-

444.17244858

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

Patent stripe