CID 3058340

Ammonium, ((2-carboxy-5,5'-biindol)-3,3'-diylmethylene)bis(trimethyl-, bismethanesulfate, diethyl ester

Structural Information

Molecular Formula
C30H40N4O4
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)C3=CC4=C(C=C3)NC(=C4C[N+](C)(C)C)C(=O)OCC)C[N+](C)(C)C
InChI
InChI=1S/C30H38N4O4/c1-9-37-29(35)27-23(17-33(3,4)5)21-15-19(11-13-25(21)31-27)20-12-14-26-22(16-20)24(18-34(6,7)8)28(32-26)30(36)38-10-2/h11-16H,9-10,17-18H2,1-8H3/p+2
InChIKey
PTJQNBPVQLZAIA-UHFFFAOYSA-P
Compound name
[2-ethoxycarbonyl-5-[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.30493 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.31221 224.4
[M+Na]+ 543.29415 238.3
[M+NH4]+ 538.33875 230.7
[M+K]+ 559.26809 237.7
[M-H]- 519.29765 229.9
[M+Na-2H]- 541.27960 229.8
[M]+ 520.30438 228.6
[M]- 520.30548 228.6
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.