CID 168007643

Chebi:194521

Structural Information

Molecular Formula
C20H22NO4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.15488 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.162156 177.1
[M+Na]+ 363.144098 185.2
[M-H]- 339.147604 182.8
[M+NH4]+ 358.188703 193.6
[M+K]+ 379.118038 176.5
[M+H-H2O]+ 323.152140 171.4
[M+HCOO]- 385.153081 187.0
[M+CH3COO]- 399.168731 187.0
[M+Na-2H]- 361.129546 184.7
[M]+ 340.15433142 176.7
[M]- 340.15542858 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.