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	174.4
[M+Na]+	354.13119	185.8
[M+NH4]+	349.17579	184.4
[M+K]+	370.10513	182.8
[M-H]-	330.13469	180.2
[M+Na-2H]-	352.11664	174.1
[M]+	331.14142	177.8
[M]-	331.14252	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.14925

174.4

[M+Na]+

354.13119

185.8

[M+NH4]+

349.17579

184.4

[M+K]+

370.10513

182.8

[M-H]-

330.13469

180.2

[M+Na-2H]-

352.11664

174.1

[M]+

331.14142

177.8

[M]-

331.14252

177.8

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