CID 160543

Baptifoline

Structural Information

Molecular Formula
C15H20N2O2
SMILES
C1CN2C[C@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O
InChI
InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12+,14-/m1/s1
InChIKey
AOOCSKCGZYCEJX-NRWUCQMLSA-N
Compound name
(1R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

100
Patents

260.15247 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.159746 158.2
[M+Na]+ 283.141688 164.3
[M-H]- 259.145194 157.6
[M+NH4]+ 278.186293 174.9
[M+K]+ 299.115628 159.1
[M+H-H2O]+ 243.149730 149.5
[M+HCOO]- 305.150671 167.2
[M+CH3COO]- 319.166321 167.2
[M+Na-2H]- 281.127136 163.9
[M]+ 260.15192142 152.4
[M]- 260.15301858 152.4
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.