CID 88818

Usaf in-391

Structural Information

Molecular Formula
C22H31N3
SMILES
CN1C2=CC=CC=C2C=C1CCC3=CC=[N+](C=C3)CCC[N+](C)(C)C
InChI
InChI=1S/C22H31N3/c1-23-21(18-20-8-5-6-9-22(20)23)11-10-19-12-15-24(16-13-19)14-7-17-25(2,3)4/h5-6,8-9,12-13,15-16,18H,7,10-11,14,17H2,1-4H3/q+2
InChIKey
HSMAHELVXZYOQV-UHFFFAOYSA-N
Compound name
trimethyl-[3-[4-[2-(1-methylindol-2-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.25908 188.6
[M+Na]+ 360.24102 195.8
[M-H]- 336.24452 195.2
[M+NH4]+ 355.28562 202.5
[M+K]+ 376.21496 179.3
[M+H-H2O]+ 320.24906 184.1
[M+HCOO]- 382.25000 209.0
[M+CH3COO]- 396.26565 207.3
[M+Na-2H]- 358.22647 197.7
[M]+ 337.25125 191.0
[M]- 337.25235 191.0
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.