CID 3058338

Ammonium, (methylenebis(2-carboxyindole-3,5-diylmethylene))bis(trimethyl-, bismethanesulfate, diethyl ester

Structural Information

Molecular Formula
C31H42N4O4
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)CC3=CC4=C(C=C3)NC(=C4C[N+](C)(C)C)C(=O)OCC)C[N+](C)(C)C
InChI
InChI=1S/C31H40N4O4/c1-9-38-30(36)28-24(18-34(3,4)5)22-16-20(11-13-26(22)32-28)15-21-12-14-27-23(17-21)25(19-35(6,7)8)29(33-27)31(37)39-10-2/h11-14,16-17H,9-10,15,18-19H2,1-8H3/p+2
InChIKey
DXDTYPWMUDPTNW-UHFFFAOYSA-P
Compound name
[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3206 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32788 228.7
[M+Na]+ 557.30982 242.5
[M+NH4]+ 552.35442 234.9
[M+K]+ 573.28376 241.6
[M-H]- 533.31332 234.2
[M+Na-2H]- 555.29527 233.9
[M]+ 534.32005 232.9
[M]- 534.32115 232.9
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.