PubChemLite - Pretazettine (C18H21NO5)

Structural Information

Molecular Formula

SMILES

CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5

InChI

InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1

InChIKey

KLJOYDMUWKSYBP-YNBLHMCPSA-N

Compound name

(1S,11R,13R,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-11-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	172.6
[M+Na]+	354.13119	180.9
[M-H]-	330.13469	179.5
[M+NH4]+	349.17579	189.8
[M+K]+	370.10513	180.0
[M+H-H2O]+	314.13923	167.2
[M+HCOO]-	376.14017	182.7
[M+CH3COO]-	390.15582	183.5
[M+Na-2H]-	352.11664	175.4
[M]+	331.14142	175.0
[M]-	331.14252	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.14925

172.6

[M+Na]+

354.13119

180.9

[M-H]-

330.13469

179.5

[M+NH4]+

349.17579

189.8

[M+K]+

370.10513

180.0

[M+H-H2O]+

314.13923

167.2

[M+HCOO]-

376.14017

182.7

[M+CH3COO]-

390.15582

183.5

[M+Na-2H]-

352.11664

175.4

[M]+

331.14142

175.0

[M]-

331.14252

175.0

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

Pretazettine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe