PubChemLite - Amberline (C18H21NO5)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1C[C@@H]2[C@]3(C=C1)C(CN2CC4=C(C5=C(C=C34)OCO5)OC)O

InChI

InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15?,18+/m0/s1

InChIKey

QAHZAHIPKNLGAS-MUPGEQOCSA-N

Compound name

(1R,13R,15R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-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	172.5
[M+Na]+	354.13119	180.6
[M-H]-	330.13469	178.5
[M+NH4]+	349.17579	191.1
[M+K]+	370.10513	178.8
[M+H-H2O]+	314.13923	166.5
[M+HCOO]-	376.14017	184.0
[M+CH3COO]-	390.15582	183.4
[M+Na-2H]-	352.11664	175.2
[M]+	331.14142	175.4
[M]-	331.14252	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.14925

172.5

[M+Na]+

354.13119

180.6

[M-H]-

330.13469

178.5

[M+NH4]+

349.17579

191.1

[M+K]+

370.10513

178.8

[M+H-H2O]+

314.13923

166.5

[M+HCOO]-

376.14017

184.0

[M+CH3COO]-

390.15582

183.4

[M+Na-2H]-

352.11664

175.2

[M]+

331.14142

175.4

[M]-

331.14252

175.4

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

Amberline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe