CID 486630

Chembl326214

Structural Information

Molecular Formula
C21H30N2O3
SMILES
CCCCCCCCC1C2=C(CC(N1)C(=O)O)C3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C21H30N2O3/c1-3-4-5-6-7-8-9-17-20-16(13-19(22-17)21(24)25)15-11-10-14(26-2)12-18(15)23-20/h10-12,17,19,22-23H,3-9,13H2,1-2H3,(H,24,25)
InChIKey
HMYOBNUWGWPXGX-UHFFFAOYSA-N
Compound name
7-methoxy-1-octyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

358.22565 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.23293 190.1
[M+Na]+ 381.21487 195.7
[M-H]- 357.21837 188.1
[M+NH4]+ 376.25947 202.3
[M+K]+ 397.18881 188.8
[M+H-H2O]+ 341.22291 182.3
[M+HCOO]- 403.22385 202.0
[M+CH3COO]- 417.23950 211.7
[M+Na-2H]- 379.20032 189.2
[M]+ 358.22510 191.1
[M]- 358.22620 191.1
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

No patent data available for this compound.