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
3
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

literature stripe

Patent stripe

patents stripe