CID 456883

[1-octyl-2-methyl-5-(4-nitrophenyl)pyrrol-3-yl]-n,n-bis(2-hydroxyethyl)carboxamide

Structural Information

Molecular Formula
C24H35N3O5
SMILES
CCCCCCCCN1C(=C(C=C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N(CCO)CCO)C
InChI
InChI=1S/C24H35N3O5/c1-3-4-5-6-7-8-13-26-19(2)22(24(30)25(14-16-28)15-17-29)18-23(26)20-9-11-21(12-10-20)27(31)32/h9-12,18,28-29H,3-8,13-17H2,1-2H3
InChIKey
CQDOHNWODKCYRZ-UHFFFAOYSA-N
Compound name
N,N-bis(2-hydroxyethyl)-2-methyl-5-(4-nitrophenyl)-1-octylpyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.25766 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.26494 212.7
[M+Na]+ 468.24688 214.3
[M-H]- 444.25038 216.0
[M+NH4]+ 463.29148 220.4
[M+K]+ 484.22082 206.2
[M+H-H2O]+ 428.25492 207.6
[M+HCOO]- 490.25586 232.3
[M+CH3COO]- 504.27151 228.7
[M+Na-2H]- 466.23233 210.4
[M]+ 445.25711 216.0
[M]- 445.25821 216.0
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.