CID 159646

Ungeremine

Structural Information

Molecular Formula
C16H12NO3
SMILES
C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4
InChI
InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1
InChIKey
DFQOXFIPAAMFAU-UHFFFAOYSA-O
Compound name
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

119
Patents

266.08173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08901 154.1
[M+Na]+ 289.07095 165.3
[M-H]- 265.07445 161.0
[M+NH4]+ 284.11555 173.9
[M+K]+ 305.04489 157.0
[M+H-H2O]+ 249.07899 151.3
[M+HCOO]- 311.07993 171.1
[M+CH3COO]- 325.09558 167.3
[M+Na-2H]- 287.05640 164.0
[M]+ 266.08118 158.2
[M]- 266.08228 158.2
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