CID 258273

Nsc87056

Structural Information

Molecular Formula
C34H46N2O10
SMILES
CCOC(=O)C(C(C1=CC=C(C=C1)OC)N2CCN(CC2)C(C3=CC=C(C=C3)OC)C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C34H46N2O10/c1-7-43-31(37)27(32(38)44-8-2)29(23-11-15-25(41-5)16-12-23)35-19-21-36(22-20-35)30(24-13-17-26(42-6)18-14-24)28(33(39)45-9-3)34(40)46-10-4/h11-18,27-30H,7-10,19-22H2,1-6H3
InChIKey
PKWNYOSHQRJIRM-UHFFFAOYSA-N
Compound name
diethyl 2-[[4-[3-ethoxy-2-ethoxycarbonyl-1-(4-methoxyphenyl)-3-oxopropyl]piperazin-1-yl]-(4-methoxyphenyl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.31525 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.32253 246.8
[M+Na]+ 665.30447 242.2
[M-H]- 641.30797 250.5
[M+NH4]+ 660.34907 242.6
[M+K]+ 681.27841 244.5
[M+H-H2O]+ 625.31251 234.4
[M+HCOO]- 687.31345 253.3
[M+CH3COO]- 701.32910 267.9
[M+Na-2H]- 663.28992 236.3
[M]+ 642.31470 254.1
[M]- 642.31580 254.1
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.