CID 9950038

Tan-67

Structural Information

Molecular Formula
C23H24N2O
SMILES
CN1CC[C@@]2(CC3=NC4=CC=CC=C4C=C3C[C@H]2C1)C5=CC(=CC=C5)O
InChI
InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1
InChIKey
LEPBHAAYNPPRRA-WMZHIEFXSA-N
Compound name
3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

72
References

105
Patents

344.18887 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19615 185.8
[M+Na]+ 367.17809 192.4
[M-H]- 343.18159 189.7
[M+NH4]+ 362.22269 199.9
[M+K]+ 383.15203 184.5
[M+H-H2O]+ 327.18613 173.5
[M+HCOO]- 389.18707 196.0
[M+CH3COO]- 403.20272 193.7
[M+Na-2H]- 365.16354 190.9
[M]+ 344.18832 180.2
[M]- 344.18942 180.2
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