PubChemLite - Chembl3985045 (C23H23NO5)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)C=C)O)O

InChI

InChI=1S/C23H23NO5/c1-3-13-4-6-14(7-5-13)20-11-18(27)22-17(26)10-16(25)21(23(22)29-20)15-8-9-24(2)12-19(15)28/h3-7,10-11,15,19,25-26,28H,1,8-9,12H2,2H3/t15-,19+/m0/s1

InChIKey

FULPMHLTPCRTKC-HNAYVOBHSA-N

Compound name

2-(4-ethenylphenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-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]+	394.16490	196.0
[M+Na]+	416.14684	204.1
[M-H]-	392.15034	202.6
[M+NH4]+	411.19144	203.7
[M+K]+	432.12078	198.7
[M+H-H2O]+	376.15488	186.1
[M+HCOO]-	438.15582	208.1
[M+CH3COO]-	452.17147	204.4
[M+Na-2H]-	414.13229	195.5
[M]+	393.15707	194.6
[M]-	393.15817	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.16490

196.0

[M+Na]+

416.14684

204.1

[M-H]-

392.15034

202.6

[M+NH4]+

411.19144

203.7

[M+K]+

432.12078

198.7

[M+H-H2O]+

376.15488

186.1

[M+HCOO]-

438.15582

208.1

[M+CH3COO]-

452.17147

204.4

[M+Na-2H]-

414.13229

195.5

[M]+

393.15707

194.6

[M]-

393.15817

194.6

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

Chembl3985045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe