CID 209929

Brn 0942057

Structural Information

Molecular Formula
C27H37N3
SMILES
CCCCCCCN1CCC2=C(C1)C3=C(N2CCC4=CN=C(C=C4)C)C=CC(=C3)C
InChI
InChI=1S/C27H37N3/c1-4-5-6-7-8-15-29-16-14-27-25(20-29)24-18-21(2)9-12-26(24)30(27)17-13-23-11-10-22(3)28-19-23/h9-12,18-19H,4-8,13-17,20H2,1-3H3
InChIKey
MXPIBRZTUPEHCD-UHFFFAOYSA-N
Compound name
2-heptyl-8-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.29874 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.30602 208.6
[M+Na]+ 426.28796 215.5
[M-H]- 402.29146 211.9
[M+NH4]+ 421.33256 219.6
[M+K]+ 442.26190 206.6
[M+H-H2O]+ 386.29600 196.7
[M+HCOO]- 448.29694 222.9
[M+CH3COO]- 462.31259 216.1
[M+Na-2H]- 424.27341 207.3
[M]+ 403.29819 211.8
[M]- 403.29929 211.8
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.