CID 3045956

Brn 0900263

Structural Information

Molecular Formula
C21H21N3O2
SMILES
COC1=CC2=C(C=C1)NC=C2CC3C4=C(CCN3)C5=C(N4)C=CC(=C5)O
InChI
InChI=1S/C21H21N3O2/c1-26-14-3-5-18-16(10-14)12(11-23-18)8-20-21-15(6-7-22-20)17-9-13(25)2-4-19(17)24-21/h2-5,9-11,20,22-25H,6-8H2,1H3
InChIKey
LWCWZJHVEYXSKP-UHFFFAOYSA-N
Compound name
1-[(5-methoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

347.1634 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.170676 180.7
[M+Na]+ 370.152618 190.4
[M-H]- 346.156124 182.6
[M+NH4]+ 365.197223 194.1
[M+K]+ 386.126558 181.2
[M+H-H2O]+ 330.160660 172.8
[M+HCOO]- 392.161601 193.9
[M+CH3COO]- 406.177251 189.7
[M+Na-2H]- 368.138066 182.6
[M]+ 347.16285142 179.6
[M]- 347.16394858 179.6
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

patents stripe