CID 456882

1-hexyl-n,n-bis(2-hydroxyethyl)-2-methyl-5-(4-nitrophenyl)pyrrole-3-carboxamide

Structural Information

Molecular Formula
C22H31N3O5
SMILES
CCCCCCN1C(=C(C=C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N(CCO)CCO)C
InChI
InChI=1S/C22H31N3O5/c1-3-4-5-6-11-24-17(2)20(22(28)23(12-14-26)13-15-27)16-21(24)18-7-9-19(10-8-18)25(29)30/h7-10,16,26-27H,3-6,11-15H2,1-2H3
InChIKey
GWYNPPDFCBNBDA-UHFFFAOYSA-N
Compound name
1-hexyl-N,N-bis(2-hydroxyethyl)-2-methyl-5-(4-nitrophenyl)pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.22638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.23366 203.5
[M+Na]+ 440.21560 206.0
[M-H]- 416.21910 207.2
[M+NH4]+ 435.26020 212.3
[M+K]+ 456.18954 198.3
[M+H-H2O]+ 400.22364 198.8
[M+HCOO]- 462.22458 223.8
[M+CH3COO]- 476.24023 222.8
[M+Na-2H]- 438.20105 202.2
[M]+ 417.22583 206.1
[M]- 417.22693 206.1
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.