CID 373623

Nsc650271

Structural Information

Molecular Formula
C48H40N2O5
SMILES
CCOC(=O)C1=C(C(=C2N1C=CC=C2)C(C3=CC=CC=C3)OC(C4=CC=CC=C4)C5=C6C=CC=CN6C(=C5C7=CC=CC=C7)C(=O)OCC)C8=CC=CC=C8
InChI
InChI=1S/C48H40N2O5/c1-3-53-47(51)43-39(33-21-9-5-10-22-33)41(37-29-17-19-31-49(37)43)45(35-25-13-7-14-26-35)55-46(36-27-15-8-16-28-36)42-38-30-18-20-32-50(38)44(48(52)54-4-2)40(42)34-23-11-6-12-24-34/h5-32,45-46H,3-4H2,1-2H3
InChIKey
QRVSDWPAVPWEAQ-UHFFFAOYSA-N
Compound name
ethyl 1-[[(3-ethoxycarbonyl-2-phenylindolizin-1-yl)-phenylmethoxy]-phenylmethyl]-2-phenylindolizine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.2937 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.30098 273.1
[M+Na]+ 747.28292 273.9
[M-H]- 723.28642 289.4
[M+NH4]+ 742.32752 269.7
[M+K]+ 763.25686 268.2
[M+H-H2O]+ 707.29096 257.5
[M+HCOO]- 769.29190 285.9
[M+CH3COO]- 783.30755 275.3
[M+Na-2H]- 745.26837 265.3
[M]+ 724.29315 277.7
[M]- 724.29425 277.7
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.