CID 13221899

90094-65-8

Structural Information

Molecular Formula
C24H36N4O4
SMILES
CCOC(=O)C1=C(C2=CC3=C(C=C2N1)NC(=C3C[N+](C)(C)C)C(=O)OCC)C[N+](C)(C)C
InChI
InChI=1S/C24H35N4O4/c1-9-31-23(29)21-17(13-27(3,4)5)15-11-16-18(14-28(6,7)8)22(24(30)32-10-2)26-20(16)12-19(15)25-21/h11-12H,9-10,13-14H2,1-8H3,(H-,25,26,29,30)/q+1/p+1
InChIKey
ZXJZZQDOCSPRMC-UHFFFAOYSA-O
Compound name
[2,6-bis(ethoxycarbonyl)-3-[(trimethylazaniumyl)methyl]-1,7-dihydropyrrolo[3,2-f]indol-5-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.27365 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.28093 209.2
[M+Na]+ 467.26287 215.7
[M-H]- 443.26637 213.8
[M+NH4]+ 462.30747 221.3
[M+K]+ 483.23681 201.5
[M+H-H2O]+ 427.27091 207.8
[M+HCOO]- 489.27185 226.3
[M+CH3COO]- 503.28750 224.6
[M+Na-2H]- 465.24832 217.1
[M]+ 444.27310 215.3
[M]- 444.27420 215.3
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.