CID 9953185

Ly 266097 hydrochloride

Structural Information

Molecular Formula
C21H23ClN2O2
SMILES
CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=C(C(=C(C=C4)OC)OC)Cl
InChI
InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3
InChIKey
NJLHHCITDFZZSE-UHFFFAOYSA-N
Compound name
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

30
Patents

370.1448 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.15208 189.6
[M+Na]+ 393.13402 199.8
[M-H]- 369.13752 193.2
[M+NH4]+ 388.17862 203.2
[M+K]+ 409.10796 191.2
[M+H-H2O]+ 353.14206 181.3
[M+HCOO]- 415.14300 200.3
[M+CH3COO]- 429.15865 199.0
[M+Na-2H]- 391.11947 190.2
[M]+ 370.14425 192.7
[M]- 370.14535 192.7
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