CID 3045964

1h-pyrido(3,4-b)indol-6-ol, 2,3,4,9-tetrahydro-1-(3-indolylmethyl)-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C20H19N3O
SMILES
C1CNC(C2=C1C3=C(N2)C=CC(=C3)O)CC4=CNC5=CC=CC=C54
InChI
InChI=1S/C20H19N3O/c24-13-5-6-18-16(10-13)15-7-8-21-19(20(15)23-18)9-12-11-22-17-4-2-1-3-14(12)17/h1-6,10-11,19,21-24H,7-9H2
InChIKey
BWCNYKYIFWYBKY-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-ylmethyl)-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

0
Patents

317.1528 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.160076 172.2
[M+Na]+ 340.142018 181.8
[M-H]- 316.145524 173.9
[M+NH4]+ 335.186623 186.7
[M+K]+ 356.115958 172.0
[M+H-H2O]+ 300.150060 164.3
[M+HCOO]- 362.151001 185.7
[M+CH3COO]- 376.166651 181.5
[M+Na-2H]- 338.127466 175.2
[M]+ 317.15225142 169.1
[M]- 317.15334858 169.1
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

No patent data available for this compound.