CID 3069557

84905-59-9

Structural Information

Molecular Formula
C30H40N4O5
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC3=CC4=C(C=C3)NC(=C4C[N+](C)(C)C)C(=O)OCC)C[N+](C)(C)C
InChI
InChI=1S/C30H38N4O5/c1-9-37-29(35)27-23(17-33(3,4)5)21-15-19(11-13-25(21)31-27)39-20-12-14-26-22(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
MOPUHZDGURRCRV-UHFFFAOYSA-P
Compound name
[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.29987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30715 235.0
[M+Na]+ 559.28909 239.7
[M-H]- 535.29259 242.4
[M+NH4]+ 554.33369 242.6
[M+K]+ 575.26303 225.2
[M+H-H2O]+ 519.29713 231.7
[M+HCOO]- 581.29807 251.0
[M+CH3COO]- 595.31372 241.0
[M+Na-2H]- 557.27454 241.5
[M]+ 536.29932 242.1
[M]- 536.30042 242.1
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.