[hydroxy(methoxy)[?]yl] acetate (C19H21NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C2=CC3=C(C=C2[C@@]45C=CC(C[C@@H]4N1CC5O)OC)OCO3

InChI

InChI=1S/C19H21NO6/c1-10(21)26-18-12-6-14-15(25-9-24-14)7-13(12)19-4-3-11(23-2)5-16(19)20(18)8-17(19)22/h3-4,6-7,11,16-18,22H,5,8-9H2,1-2H3/t11?,16-,17?,18?,19-/m0/s1

InChIKey

HNPBCCBWWMKWTH-ZKFJRSMYSA-N

Compound name

[(1S,13S)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate

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]+	360.144176	179.1
[M+Na]+	382.126118	186.4
[M-H]-	358.129624	184.9
[M+NH4]+	377.170723	196.3
[M+K]+	398.100058	185.2
[M+H-H2O]+	342.134160	173.3
[M+HCOO]-	404.135101	189.5
[M+CH3COO]-	418.150751	189.3
[M+Na-2H]-	380.111566	180.6
[M]+	359.13635142	182.4
[M]-	359.13744858	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.144176

179.1

[M+Na]+

382.126118

186.4

[M-H]-

358.129624

184.9

[M+NH4]+

377.170723

196.3

[M+K]+

398.100058

185.2

[M+H-H2O]+

342.134160

173.3

[M+HCOO]-

404.135101

189.5

[M+CH3COO]-

418.150751

189.3

[M+Na-2H]-

380.111566

180.6

[M]+

359.13635142

182.4

[M]-

359.13744858

182.4

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

[hydroxy(methoxy)[?]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe