CID 3079361

125503-52-8

Structural Information

Molecular Formula
C30H44N2O4
SMILES
CN1[C@H]2CCC[C@H]2C[C@H]1CCCOC(=O)C3=CC=CC(=C3)C(=O)OCCCC4CC5CCCC5N4C
InChI
InChI=1S/C30H44N2O4/c1-31-25(19-21-8-4-14-27(21)31)12-6-16-35-29(33)23-10-3-11-24(18-23)30(34)36-17-7-13-26-20-22-9-5-15-28(22)32(26)2/h3,10-11,18,21-22,25-28H,4-9,12-17,19-20H2,1-2H3/t21-,22?,25+,26?,27-,28?/m0/s1
InChIKey
OARQFIMVRRQEJS-LLMIRWCESA-N
Compound name
3-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-1,3-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 229.1
[M+Na]+ 519.31932 229.1
[M-H]- 495.32282 236.8
[M+NH4]+ 514.36392 241.8
[M+K]+ 535.29326 225.1
[M+H-H2O]+ 479.32736 222.0
[M+HCOO]- 541.32830 239.7
[M+CH3COO]- 555.34395 240.5
[M+Na-2H]- 517.30477 214.4
[M]+ 496.32955 229.1
[M]- 496.33065 229.1
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.