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 232.2
[M+Na]+ 543.29415 237.3
[M-H]- 519.29765 239.6
[M+NH4]+ 538.33875 240.6
[M+K]+ 559.26809 222.0
[M+H-H2O]+ 503.30219 229.0
[M+HCOO]- 565.30313 248.1
[M+CH3COO]- 579.31878 239.0
[M+Na-2H]- 541.27960 238.2
[M]+ 520.30438 238.1
[M]- 520.30548 238.1
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.