CID 512928

2-[(3-nitro-2,4,5-triphenyl-1h-pyrrol-1-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C27H24N2O5
SMILES
CC(=O)OCCOCN1C(=C(C(=C1C2=CC=CC=C2)[N+](=O)[O-])C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H24N2O5/c1-20(30)34-18-17-33-19-28-25(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)27(29(31)32)26(28)23-15-9-4-10-16-23/h2-16H,17-19H2,1H3
InChIKey
AGPFJZJCMZZFSH-UHFFFAOYSA-N
Compound name
2-[(3-nitro-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.16852 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17580 213.0
[M+Na]+ 479.15774 216.3
[M-H]- 455.16124 224.1
[M+NH4]+ 474.20234 219.5
[M+K]+ 495.13168 207.2
[M+H-H2O]+ 439.16578 205.2
[M+HCOO]- 501.16672 234.8
[M+CH3COO]- 515.18237 226.6
[M+Na-2H]- 477.14319 213.8
[M]+ 456.16797 214.6
[M]- 456.16907 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.