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
1-O-[3-[(2R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propyl] 3-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]+ 497.337376 229.1
[M+Na]+ 519.319318 229.1
[M-H]- 495.322824 236.8
[M+NH4]+ 514.363923 241.8
[M+K]+ 535.293258 225.1
[M+H-H2O]+ 479.327360 222.0
[M+HCOO]- 541.328301 239.7
[M+CH3COO]- 555.343951 240.5
[M+Na-2H]- 517.304766 214.4
[M]+ 496.32955142 229.1
[M]- 496.33064858 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.