CID 10269318

171752-68-4

Structural Information

Molecular Formula
C20H18N2O4
SMILES
COC(=O)[C@H]1CC2=C([C@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
InChI
InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m1/s1
InChIKey
LIPVUDSNGRJSQE-CRAIPNDOSA-N
Compound name
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

350.12665 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13393 180.5
[M+Na]+ 373.11587 193.8
[M+NH4]+ 368.16047 188.0
[M+K]+ 389.08981 191.7
[M-H]- 349.11937 185.7
[M+Na-2H]- 371.10132 182.7
[M]+ 350.12610 183.8
[M]- 350.12720 183.8
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