CID 3084288

Thalifendine

Structural Information

Molecular Formula
C19H16NO4
SMILES
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O
InChI
InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1
InChIKey
OEGWOBMNQDATKP-UHFFFAOYSA-O
Compound name
16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

36
Patents

322.10794 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11522 171.9
[M+Na]+ 345.09716 181.3
[M-H]- 321.10066 178.4
[M+NH4]+ 340.14176 187.0
[M+K]+ 361.07110 172.9
[M+H-H2O]+ 305.10520 166.5
[M+HCOO]- 367.10614 185.2
[M+CH3COO]- 381.12179 182.8
[M+Na-2H]- 343.08261 181.0
[M]+ 322.10739 174.2
[M]- 322.10849 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe