CID 475339

3,4-b!]diindol-5-ylium

Structural Information

Molecular Formula
C21H19N2O2
SMILES
CC(=O)CC1(C2C=CC=CC2[N+]3=C1C4=C(C=C3)C5=CC=CC=C5N4)O
InChI
InChI=1S/C21H18N2O2/c1-13(24)12-21(25)16-7-3-5-9-18(16)23-11-10-15-14-6-2-4-8-17(14)22-19(15)20(21)23/h2-11,16,18,25H,12H2,1H3/p+1
InChIKey
QUNHQWUYZXMTDH-UHFFFAOYSA-O
Compound name
1-(20-hydroxy-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,15,17-octaen-20-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.14465 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15193 181.3
[M+Na]+ 354.13387 191.4
[M-H]- 330.13737 184.8
[M+NH4]+ 349.17847 200.4
[M+K]+ 370.10781 178.1
[M+H-H2O]+ 314.14191 176.1
[M+HCOO]- 376.14285 195.7
[M+CH3COO]- 390.15850 191.3
[M+Na-2H]- 352.11932 187.1
[M]+ 331.14410 181.5
[M]- 331.14520 181.5
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.