PubChemLite - Chebi:194521 (C20H22NO4)

Structural Information

Molecular Formula

SMILES

C[N@@+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)O)OC)OCO4

InChI

InChI=1S/C20H21NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(22)20(23-2)15(12)10-21/h3-4,8-9,16H,5-7,10-11H2,1-2H3/p+1/t16-,21-/m0/s1

InChIKey

UTUGYZCGZXJEHE-KKSFZXQISA-O

Compound name

(1S,13S)-16-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-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]+	341.16216	177.1
[M+Na]+	363.14410	185.2
[M-H]-	339.14760	182.8
[M+NH4]+	358.18870	193.6
[M+K]+	379.11804	176.5
[M+H-H2O]+	323.15214	171.4
[M+HCOO]-	385.15308	187.0
[M+CH3COO]-	399.16873	187.0
[M+Na-2H]-	361.12955	184.7
[M]+	340.15433	176.7
[M]-	340.15543	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.16216

177.1

[M+Na]+

363.14410

185.2

[M-H]-

339.14760

182.8

[M+NH4]+

358.18870

193.6

[M+K]+

379.11804

176.5

[M+H-H2O]+

323.15214

171.4

[M+HCOO]-

385.15308

187.0

[M+CH3COO]-

399.16873

187.0

[M+Na-2H]-

361.12955

184.7

[M]+

340.15433

176.7

[M]-

340.15543

176.7

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

Chebi:194521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe