CID 492657

Sampangine deriv.

Structural Information

Molecular Formula
C23H15N3
SMILES
C1=CC=C(C=C1)CC2=NC3=C4N2C=CC5=C4C(=NC=C5)C6=CC=CC=C63
InChI
InChI=1S/C23H15N3/c1-2-6-15(7-3-1)14-19-25-22-18-9-5-4-8-17(18)21-20-16(10-12-24-21)11-13-26(19)23(20)22/h1-13H,14H2
InChIKey
BBSXHMLTEYMVFN-UHFFFAOYSA-N
Compound name
10-benzyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1266 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13388 179.1
[M+Na]+ 356.11582 190.8
[M-H]- 332.11932 184.8
[M+NH4]+ 351.16042 194.4
[M+K]+ 372.08976 181.6
[M+H-H2O]+ 316.12386 167.1
[M+HCOO]- 378.12480 196.7
[M+CH3COO]- 392.14045 189.8
[M+Na-2H]- 354.10127 188.7
[M]+ 333.12605 184.1
[M]- 333.12715 184.1
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.