CID 371503

Nsc645798

Structural Information

Molecular Formula
C41H46N2O12
SMILES
CCOC(=O)CC1=C(NC(=C1CC(=O)OCC)C(=O)OCC2=CC=CC=C2)CC3=C(C(=C(N3)C(=O)OCC4=CC=CC=C4)CC(=O)OCC)CC(=O)OCC
InChI
InChI=1S/C41H46N2O12/c1-5-50-34(44)19-28-30(21-36(46)52-7-3)38(40(48)54-24-26-15-11-9-12-16-26)42-32(28)23-33-29(20-35(45)51-6-2)31(22-37(47)53-8-4)39(43-33)41(49)55-25-27-17-13-10-14-18-27/h9-18,42-43H,5-8,19-25H2,1-4H3
InChIKey
VYEVPFOSCLWIFY-UHFFFAOYSA-N
Compound name
benzyl 5-[[3,4-bis(2-ethoxy-2-oxoethyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3,4-bis(2-ethoxy-2-oxoethyl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.30505 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.31233 273.3
[M+Na]+ 781.29427 270.4
[M-H]- 757.29777 280.7
[M+NH4]+ 776.33887 267.0
[M+K]+ 797.26821 270.9
[M+H-H2O]+ 741.30231 261.9
[M+HCOO]- 803.30325 284.9
[M+CH3COO]- 817.31890 280.8
[M+Na-2H]- 779.27972 260.6
[M]+ 758.30450 286.4
[M]- 758.30560 286.4
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.