PubChemLite - Tazettine hydrochloride (C18H21NO5)

Structural Information

Molecular Formula

SMILES

CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O

InChI

InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1

InChIKey

YLWAQARRNQVEHD-PBZHRCKQSA-N

Compound name

(1S,13S,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol

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]+	332.14925	171.5
[M+Na]+	354.13119	180.1
[M-H]-	330.13469	178.4
[M+NH4]+	349.17579	190.5
[M+K]+	370.10513	179.3
[M+H-H2O]+	314.13923	165.7
[M+HCOO]-	376.14017	181.7
[M+CH3COO]-	390.15582	182.6
[M+Na-2H]-	352.11664	176.1
[M]+	331.14142	174.0
[M]-	331.14252	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.14925

171.5

[M+Na]+

354.13119

180.1

[M-H]-

330.13469

178.4

[M+NH4]+

349.17579

190.5

[M+K]+

370.10513

179.3

[M+H-H2O]+

314.13923

165.7

[M+HCOO]-

376.14017

181.7

[M+CH3COO]-

390.15582

182.6

[M+Na-2H]-

352.11664

176.1

[M]+

331.14142

174.0

[M]-

331.14252

174.0

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

Tazettine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe