CID 137699308

Iia23749

Structural Information

Molecular Formula
C22H20NO4
SMILES
COC1=C(C2=C3CCC[N+]3=C4C5C=C6C(=CC5C=CC4=C2C=C1)OCO6)O
InChI
InChI=1S/C22H19NO4/c1-25-17-7-6-13-14-5-4-12-9-18-19(27-11-26-18)10-15(12)21(14)23-8-2-3-16(23)20(13)22(17)24/h4-7,9-10,12,15H,2-3,8,11H2,1H3/p+1
InChIKey
YNNPEIOTMPNQHH-UHFFFAOYSA-O
Compound name
17-methoxy-5,7-dioxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(24),3,8,11,13,15,17,19-octaen-18-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13922 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14650 181.7
[M+Na]+ 385.12844 190.4
[M-H]- 361.13194 189.1
[M+NH4]+ 380.17304 197.7
[M+K]+ 401.10238 181.2
[M+H-H2O]+ 345.13648 177.4
[M+HCOO]- 407.13742 192.9
[M+CH3COO]- 421.15307 191.8
[M+Na-2H]- 383.11389 186.8
[M]+ 362.13867 183.5
[M]- 362.13977 183.5
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.