CID 3079359

Bis(3-(1-methyl-2-cyclopenta(b)pyrrolidinyl)-1-propyl)terephthalate dihydrochloride

Structural Information

Molecular Formula
C30H44N2O4
SMILES
CN1[C@H]2CCC[C@H]2C[C@H]1CCCOC(=O)C3=CC=C(C=C3)C(=O)OCCCC4CC5CCCC5N4C
InChI
InChI=1S/C30H44N2O4/c1-31-25(19-23-7-3-11-27(23)31)9-5-17-35-29(33)21-13-15-22(16-14-21)30(34)36-18-6-10-26-20-24-8-4-12-28(24)32(26)2/h13-16,23-28H,3-12,17-20H2,1-2H3/t23-,24?,25+,26?,27-,28?/m0/s1
InChIKey
XMEZMMNPOAETPU-CEGLRKBCSA-N
Compound name
4-O-[3-[(2R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propyl] 1-O-[3-(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)propyl] benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.3301 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.33738 224.5
[M+Na]+ 519.31932 229.2
[M+NH4]+ 514.36392 230.0
[M+K]+ 535.29326 230.8
[M-H]- 495.32282 226.5
[M+Na-2H]- 517.30477 222.4
[M]+ 496.32955 225.2
[M]- 496.33065 225.2
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.