CID 5012191

56913-55-4

Structural Information

Molecular Formula
C36H40N2O8
SMILES
CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)C3=CC=C(C=C3)N4C(=C(C(=C4C)C(=O)OCC)C(=O)OCC)C)C
InChI
InChI=1S/C36H40N2O8/c1-9-43-33(39)29-21(5)37(22(6)30(29)34(40)44-10-2)27-17-13-25(14-18-27)26-15-19-28(20-16-26)38-23(7)31(35(41)45-11-3)32(24(38)8)36(42)46-12-4/h13-20H,9-12H2,1-8H3
InChIKey
MYAAGCNPJREQBZ-UHFFFAOYSA-N
Compound name
diethyl 1-[4-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.27844 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.28572 253.6
[M+Na]+ 651.26766 265.3
[M+NH4]+ 646.31226 254.4
[M+K]+ 667.24160 264.5
[M-H]- 627.27116 256.6
[M+Na-2H]- 649.25311 256.8
[M]+ 628.27789 255.8
[M]- 628.27899 255.8
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.